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783296-61-7 | 5-sulfanyl-4-(1,3-thiazol-2-yl)-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CAS No: 783296-61-7 Catalog No: AG01A0V5 MDL No:MFCD04605750
Product Description
Catalog Number:
AG01A0V5
Chemical Name:
5-sulfanyl-4-(1,3-thiazol-2-yl)-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CAS Number:
783296-61-7
Molecular Formula:
C13H11N3OS3
Molecular Weight:
321.4409
MDL Number:
MFCD04605750
IUPAC Name:
2-sulfanylidene-3-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
InChI:
InChI=1S/C13H11N3OS3/c17-11-9-7-3-1-2-4-8(7)20-10(9)15-12(18)16(11)13-14-5-6-19-13/h5-6H,1-4H2,(H,15,18)
InChI Key:
CIFQLVOESHVQRK-UHFFFAOYSA-N
SMILES:
Sc1nc2sc3c(c2c(=O)n1c1nccs1)CCCC3
Properties
Complexity:
447
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.006g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
321.431g/mol
Monoisotopic Mass:
321.006g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
134A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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