3-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C19H14ClN3OS3 — CID 135951276

IUPAC3-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccccc1CSc1nc2c(sc(=S)n2-c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C19H14ClN3OS3/c1-11-4-2-3-5-12(11)10-26-18-21-16-15(17(24)22-18)27-19(25)23(16)14-8-6-13(20)7-9-14/h2-9H,10H2,1H3,(H,21,22,24)
InChIKeyVPOUUSDIVNEQRS-UHFFFAOYSA-N
MW432.00 g/mol
LogP5.76
Rot. Bonds4

About 3-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

3-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 135951276) has the molecular formula C19H14ClN3OS3 and a molecular weight of 432.00 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID135951276
Molecular FormulaC19H14ClN3OS3
Molecular Weight432.00 g/mol
Exact Mass431.00
IUPAC Name3-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccccc1CSc1nc2c(sc(=S)n2-c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C19H14ClN3OS3/c1-11-4-2-3-5-12(11)10-26-18-21-16-15(17(24)22-18)27-19(25)23(16)14-8-6-13(20)7-9-14/h2-9H,10H2,1H3,(H,21,22,24)
InChIKeyVPOUUSDIVNEQRS-UHFFFAOYSA-N
XLogP5.76
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.00
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-5-[(4-methylphenyl)methylsulfanyl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135951286
3-(4-chlorophenyl)-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 136741643
5-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(4-chlorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 136741655
2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 135908835
N-(2-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 135951373
2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-cyclohexylacetamide
CID 135893706
N-[(2-chlorophenyl)methyl]-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 135951319
N,N-diethyl-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 135468402
5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(3,4-dimethylphenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135538957
2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 135904896
3-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3308490
N-(2-methoxyphenyl)-2-[[3-(4-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 135951404

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 135951276) is 3-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1ccccc1CSc1nc2c(sc(=S)n2-c2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VPOUUSDIVNEQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3OS3/c1-11-4-2-3-5-12(11)10-26-18-21-16-15(17(24)22-18)27-19(25)23(16)14-8-6-13(20)7-9-14/h2-9H,10H2,1H3,(H,21,22,24).
What are the key properties of 3-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 432.00 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135951276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).