3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C18H14N4O2S2 — CID 35993855

IUPAC3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1cccc2sc(NC(=O)c3ccc4c(=O)n(C)c(=S)[nH]c4c3)nc12
InChIInChI=1S/C18H14N4O2S2/c1-9-4-3-5-13-14(9)20-17(26-13)21-15(23)10-6-7-11-12(8-10)19-18(25)22(2)16(11)24/h3-8H,1-2H3,(H,19,25)(H,20,21,23)
InChIKeyOGNHQUOHBSOLPZ-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.77
Rot. Bonds2

About 3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 35993855) has the molecular formula C18H14N4O2S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID35993855
Molecular FormulaC18H14N4O2S2
Molecular Weight382.47 g/mol
Exact Mass382.06
IUPAC Name3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1cccc2sc(NC(=O)c3ccc4c(=O)n(C)c(=S)[nH]c4c3)nc12
InChIInChI=1S/C18H14N4O2S2/c1-9-4-3-5-13-14(9)20-17(26-13)21-15(23)10-6-7-11-12(8-10)19-18(25)22(2)16(11)24/h3-8H,1-2H3,(H,19,25)(H,20,21,23)
InChIKeyOGNHQUOHBSOLPZ-UHFFFAOYSA-N
XLogP3.77
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-tert-butyl-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111034
N-(4-methyl-1,3-benzothiazol-2-yl)quinoxaline-6-carboxamide
CID 8840391
3-methoxy-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126566
4-acetamido-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 974126
N-(4-methyl-1,3-benzothiazol-2-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 8927685
N-(4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 7266872
N-(4-methyl-1,3-benzothiazol-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 9022865
3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111022
4-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4551607
4-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7579181
4-(diethylamino)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 5072919
N-(4-methyl-1,3-benzothiazol-2-yl)-3-(methylsulfinylmethyl)benzamide
CID 18138513

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 35993855) is 3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is Cc1cccc2sc(NC(=O)c3ccc4c(=O)n(C)c(=S)[nH]c4c3)nc12.
What is the InChIKey of 3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is OGNHQUOHBSOLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S2/c1-9-4-3-5-13-14(9)20-17(26-13)21-15(23)10-6-7-11-12(8-10)19-18(25)22(2)16(11)24/h3-8H,1-2H3,(H,19,25)(H,20,21,23).
What are the key properties of 3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 382.47 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 35993855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).