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103987-82-2 | 4-[(E)-(2-MERCAPTO-4-OXO-1,3-THIAZOL-5(4H)-YLIDENE)METHYL]BENZOIC ACID
CAS No: 103987-82-2 Catalog No: AG007F7X MDL No:MFCD04969080
Product Description
Catalog Number:
AG007F7X
Chemical Name:
4-[(E)-(2-MERCAPTO-4-OXO-1,3-THIAZOL-5(4H)-YLIDENE)METHYL]BENZOIC ACID
CAS Number:
103987-82-2
Molecular Formula:
C11H7NO3S2
Molecular Weight:
265.3082
MDL Number:
MFCD04969080
IUPAC Name:
4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
InChI:
InChI=1S/C11H7NO3S2/c13-9-8(17-11(16)12-9)5-6-1-3-7(4-2-6)10(14)15/h1-5H,(H,14,15)(H,12,13,16)/b8-5+
InChI Key:
CEGWYNRNQDQLNJ-VMPITWQZSA-N
SMILES:
OC(=O)c1ccc(cc1)/C=C\1/SC(=NC1=O)S
Properties
Complexity:
398
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
264.987g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
265.301g/mol
Monoisotopic Mass:
264.987g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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