8-chloro-5-oxo-N-phenyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide

C17H10ClN3O2S2 — CID 50760511

IUPAC8-chloro-5-oxo-N-phenyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESO=C(Nc1ccccc1)c1sc(=S)n2c1[nH]c(=O)c1ccc(Cl)cc12
InChIInChI=1S/C17H10ClN3O2S2/c18-9-6-7-11-12(8-9)21-14(20-15(11)22)13(25-17(21)24)16(23)19-10-4-2-1-3-5-10/h1-8H,(H,19,23)(H,20,22)
InChIKeyASXXCBMIFKWHLE-UHFFFAOYSA-N
MW387.87 g/mol
LogP4.48
Rot. Bonds2

About 8-chloro-5-oxo-N-phenyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide

8-chloro-5-oxo-N-phenyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (PubChem CID 50760511) has the molecular formula C17H10ClN3O2S2 and a molecular weight of 387.87 g/mol. Its IUPAC name is 8-chloro-5-oxo-N-phenyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.

Molecular Properties

Compound Name8-chloro-5-oxo-N-phenyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
PubChem CID50760511
Molecular FormulaC17H10ClN3O2S2
Molecular Weight387.87 g/mol
Exact Mass386.99
IUPAC Name8-chloro-5-oxo-N-phenyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESO=C(Nc1ccccc1)c1sc(=S)n2c1[nH]c(=O)c1ccc(Cl)cc12
InChIInChI=1S/C17H10ClN3O2S2/c18-9-6-7-11-12(8-9)21-14(20-15(11)22)13(25-17(21)24)16(23)19-10-4-2-1-3-5-10/h1-8H,(H,19,23)(H,20,22)
InChIKeyASXXCBMIFKWHLE-UHFFFAOYSA-N
XLogP4.48
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-N-(2-ethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 50760474
methyl 3-[(4-methylphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
CID 50760590
methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
CID 50760569
methyl 3-[(3-methylphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
CID 5048011
5-oxo-3-N,8-N-di(propan-2-yl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 6624255
methyl 3-(benzylcarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
CID 50760468
7-bromo-N-(3,4-dimethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 50761838
5-oxo-8-N-(4-phenylbutan-2-yl)-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 22588325
N-[2-(4-methylphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 4525723
7-methyl-5-oxo-N-prop-2-enyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 50761641
3-N-cyclopentyl-8-N-(3-methylbutyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 3664422
5-oxo-8-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 22588342

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-oxo-N-phenyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The IUPAC name of 8-chloro-5-oxo-N-phenyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (CID 50760511) is 8-chloro-5-oxo-N-phenyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.
What is the SMILES notation for 8-chloro-5-oxo-N-phenyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The canonical SMILES for 8-chloro-5-oxo-N-phenyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is O=C(Nc1ccccc1)c1sc(=S)n2c1[nH]c(=O)c1ccc(Cl)cc12.
What is the InChIKey of 8-chloro-5-oxo-N-phenyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The InChIKey is ASXXCBMIFKWHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O2S2/c18-9-6-7-11-12(8-9)21-14(20-15(11)22)13(25-17(21)24)16(23)19-10-4-2-1-3-5-10/h1-8H,(H,19,23)(H,20,22).
What are the key properties of 8-chloro-5-oxo-N-phenyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
8-chloro-5-oxo-N-phenyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide has a molecular weight of 387.87 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-oxo-N-phenyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is sourced from PubChem (CID 50760511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).