methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate

C15H13N3O3S2 — CID 135400009

IUPACmethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CSc3nc(C)cs3)nc2c1
InChIInChI=1S/C15H13N3O3S2/c1-8-6-22-15(16-8)23-7-12-17-11-5-9(14(20)21-2)3-4-10(11)13(19)18-12/h3-6H,7H2,1-2H3,(H,17,18,19)
InChIKeyOPZZUNMQCHTJQL-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.77
Rot. Bonds4

About methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135400009) has the molecular formula C15H13N3O3S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135400009
Molecular FormulaC15H13N3O3S2
Molecular Weight347.42 g/mol
Exact Mass347.04
IUPAC Namemethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CSc3nc(C)cs3)nc2c1
InChIInChI=1S/C15H13N3O3S2/c1-8-6-22-15(16-8)23-7-12-17-11-5-9(14(20)21-2)3-4-10(11)13(19)18-12/h3-6H,7H2,1-2H3,(H,17,18,19)
InChIKeyOPZZUNMQCHTJQL-UHFFFAOYSA-N
XLogP2.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate 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 methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135400009) is methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(CSc3nc(C)cs3)nc2c1.
What is the InChIKey of methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is OPZZUNMQCHTJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S2/c1-8-6-22-15(16-8)23-7-12-17-11-5-9(14(20)21-2)3-4-10(11)13(19)18-12/h3-6H,7H2,1-2H3,(H,17,18,19).
What are the key properties of methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135400009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).