7-bromo-N-(3,4-dimethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide

C19H14BrN3O2S2 — CID 50761838

IUPAC7-bromo-N-(3,4-dimethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESCc1ccc(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2cc(Br)ccc23)cc1C
InChIInChI=1S/C19H14BrN3O2S2/c1-9-3-5-12(7-10(9)2)21-18(25)15-16-22-17(24)13-8-11(20)4-6-14(13)23(16)19(26)27-15/h3-8H,1-2H3,(H,21,25)(H,22,24)
InChIKeyHKTFTMGORLTMEG-UHFFFAOYSA-N
MW460.38 g/mol
LogP5.20
Rot. Bonds2

About 7-bromo-N-(3,4-dimethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide

7-bromo-N-(3,4-dimethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (PubChem CID 50761838) has the molecular formula C19H14BrN3O2S2 and a molecular weight of 460.38 g/mol. Its IUPAC name is 7-bromo-N-(3,4-dimethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.

Molecular Properties

Compound Name7-bromo-N-(3,4-dimethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
PubChem CID50761838
Molecular FormulaC19H14BrN3O2S2
Molecular Weight460.38 g/mol
Exact Mass458.97
IUPAC Name7-bromo-N-(3,4-dimethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESCc1ccc(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2cc(Br)ccc23)cc1C
InChIInChI=1S/C19H14BrN3O2S2/c1-9-3-5-12(7-10(9)2)21-18(25)15-16-22-17(24)13-8-11(20)4-6-14(13)23(16)19(26)27-15/h3-8H,1-2H3,(H,21,25)(H,22,24)
InChIKeyHKTFTMGORLTMEG-UHFFFAOYSA-N
XLogP5.20
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.38
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-bromo-N-(3,4-dimethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-(3,4-dimethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The IUPAC name of 7-bromo-N-(3,4-dimethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (CID 50761838) is 7-bromo-N-(3,4-dimethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.
What is the SMILES notation for 7-bromo-N-(3,4-dimethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The canonical SMILES for 7-bromo-N-(3,4-dimethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is Cc1ccc(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2cc(Br)ccc23)cc1C.
What is the InChIKey of 7-bromo-N-(3,4-dimethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The InChIKey is HKTFTMGORLTMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O2S2/c1-9-3-5-12(7-10(9)2)21-18(25)15-16-22-17(24)13-8-11(20)4-6-14(13)23(16)19(26)27-15/h3-8H,1-2H3,(H,21,25)(H,22,24).
What are the key properties of 7-bromo-N-(3,4-dimethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
7-bromo-N-(3,4-dimethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide has a molecular weight of 460.38 g/mol, XLogP of 5.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-(3,4-dimethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is sourced from PubChem (CID 50761838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).