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30906-38-8 | 3-Thiazolidineacetic acid, 4-oxo-5-(4,5,6,7-tetrahydro-3-methyl-7-oxo-2(3H)-benzothiazolylidene)-2-thioxo-
CAS No: 30906-38-8 Catalog No: AG0031NC MDL No:
Product Description
Catalog Number:
AG0031NC
Chemical Name:
3-Thiazolidineacetic acid, 4-oxo-5-(4,5,6,7-tetrahydro-3-methyl-7-oxo-2(3H)-benzothiazolylidene)-2-thioxo-
CAS Number:
30906-38-8
Molecular Formula:
C13H12N2O4S3
Molecular Weight:
356.4404
IUPAC Name:
2-[(5E)-5-(3-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
InChI:
InChI=1S/C13H12N2O4S3/c1-14-6-3-2-4-7(16)9(6)21-12(14)10-11(19)15(5-8(17)18)13(20)22-10/h2-5H2,1H3,(H,17,18)/b12-10+
InChI Key:
LDIQMRFGJSIDCT-ZRDIBKRKSA-N
SMILES:
OC(=O)CN1C(=S)SC(=c2sc3c(n2C)CCCC3=O)C1=O
EC Number:
250-384-0
Properties
Complexity:
683
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
355.996g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
356.429g/mol
Monoisotopic Mass:
355.996g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
161A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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