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

C17H10ClN3OS2 — CID 135439745

IUPAC5-(2-chlorophenyl)-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(-c2ccccc2Cl)nc2c1sc(=S)n2-c1ccccc1
InChIInChI=1S/C17H10ClN3OS2/c18-12-9-5-4-8-11(12)14-19-15-13(16(22)20-14)24-17(23)21(15)10-6-2-1-3-7-10/h1-9H,(H,19,20,22)
InChIKeyOOLVEVCOXUJXKF-UHFFFAOYSA-N
MW371.87 g/mol
LogP4.83
Rot. Bonds2

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

5-(2-chlorophenyl)-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 135439745) has the molecular formula C17H10ClN3OS2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID135439745
Molecular FormulaC17H10ClN3OS2
Molecular Weight371.87 g/mol
Exact Mass371.00
IUPAC Name5-(2-chlorophenyl)-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(-c2ccccc2Cl)nc2c1sc(=S)n2-c1ccccc1
InChIInChI=1S/C17H10ClN3OS2/c18-12-9-5-4-8-11(12)14-19-15-13(16(22)20-14)24-17(23)21(15)10-6-2-1-3-7-10/h1-9H,(H,19,20,22)
InChIKeyOOLVEVCOXUJXKF-UHFFFAOYSA-N
XLogP4.83
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-chlorophenyl)ethenyl]-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135535599
3-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135951276
N-(2-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 135951373
3-(4-ethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidine-5-thiolate
CID 135733013
5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868538
3-(4-chlorophenyl)-5-[(4-methylphenyl)methylsulfanyl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135951286
7-amino-5-(4-chlorophenyl)-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
CID 155810499
2-(2-chlorophenyl)-5-methyl-4-phenyl-1H-pyrimidin-6-one
CID 136764407
2-(2-chlorophenyl)-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868501
2-(2-chlorophenyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868492
N-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,2,2-trifluoroacetamide
CID 155805718
5-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(4-chlorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 136741655

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(2-chlorophenyl)-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 135439745) is 5-(2-chlorophenyl)-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(2-chlorophenyl)-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(2-chlorophenyl)-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(-c2ccccc2Cl)nc2c1sc(=S)n2-c1ccccc1.
What is the InChIKey of 5-(2-chlorophenyl)-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is OOLVEVCOXUJXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3OS2/c18-12-9-5-4-8-11(12)14-19-15-13(16(22)20-14)24-17(23)21(15)10-6-2-1-3-7-10/h1-9H,(H,19,20,22).
What are the key properties of 5-(2-chlorophenyl)-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-(2-chlorophenyl)-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 371.87 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135439745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).