methyl 2-(2-methoxyanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxylate

C18H14N4O4S — CID 22589750

IUPACmethyl 2-(2-methoxyanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n3nc(Nc4ccccc4OC)sc3nc2c1
InChIInChI=1S/C18H14N4O4S/c1-25-14-6-4-3-5-12(14)19-17-21-22-15(23)11-8-7-10(16(24)26-2)9-13(11)20-18(22)27-17/h3-9H,1-2H3,(H,19,21)
InChIKeyJBGGTYUMEMNXFD-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.84
Rot. Bonds4

About methyl 2-(2-methoxyanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxylate

methyl 2-(2-methoxyanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxylate (PubChem CID 22589750) has the molecular formula C18H14N4O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is methyl 2-(2-methoxyanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methoxyanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxylate
PubChem CID22589750
Molecular FormulaC18H14N4O4S
Molecular Weight382.40 g/mol
Exact Mass382.07
IUPAC Namemethyl 2-(2-methoxyanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n3nc(Nc4ccccc4OC)sc3nc2c1
InChIInChI=1S/C18H14N4O4S/c1-25-14-6-4-3-5-12(14)19-17-21-22-15(23)11-8-7-10(16(24)26-2)9-13(11)20-18(22)27-17/h3-9H,1-2H3,(H,19,21)
InChIKeyJBGGTYUMEMNXFD-UHFFFAOYSA-N
XLogP2.84
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-(2-methoxyanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-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-(2-methoxyanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxylate?
The IUPAC name of methyl 2-(2-methoxyanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxylate (CID 22589750) is methyl 2-(2-methoxyanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxylate.
What is the SMILES notation for methyl 2-(2-methoxyanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxylate?
The canonical SMILES for methyl 2-(2-methoxyanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxylate is COC(=O)c1ccc2c(=O)n3nc(Nc4ccccc4OC)sc3nc2c1.
What is the InChIKey of methyl 2-(2-methoxyanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxylate?
The InChIKey is JBGGTYUMEMNXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4S/c1-25-14-6-4-3-5-12(14)19-17-21-22-15(23)11-8-7-10(16(24)26-2)9-13(11)20-18(22)27-17/h3-9H,1-2H3,(H,19,21).
What are the key properties of methyl 2-(2-methoxyanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxylate?
methyl 2-(2-methoxyanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxylate has a molecular weight of 382.40 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methoxyanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxylate is sourced from PubChem (CID 22589750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).