2-(5-chloro-2-methylanilino)-N-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide

C24H18ClN5O3S — CID 46278386

IUPAC2-(5-chloro-2-methylanilino)-N-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide
SMILESCOc1cccc(NC(=O)c2ccc3c(=O)n4nc(Nc5cc(Cl)ccc5C)sc4nc3c2)c1
InChIInChI=1S/C24H18ClN5O3S/c1-13-6-8-15(25)11-19(13)27-23-29-30-22(32)18-9-7-14(10-20(18)28-24(30)34-23)21(31)26-16-4-3-5-17(12-16)33-2/h3-12H,1-2H3,(H,26,31)(H,27,29)
InChIKeyJZCQKGKCRIFZRK-UHFFFAOYSA-N
MW491.96 g/mol
LogP5.27
Rot. Bonds5

About 2-(5-chloro-2-methylanilino)-N-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide

2-(5-chloro-2-methylanilino)-N-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide (PubChem CID 46278386) has the molecular formula C24H18ClN5O3S and a molecular weight of 491.96 g/mol. Its IUPAC name is 2-(5-chloro-2-methylanilino)-N-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-2-methylanilino)-N-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide
PubChem CID46278386
Molecular FormulaC24H18ClN5O3S
Molecular Weight491.96 g/mol
Exact Mass491.08
IUPAC Name2-(5-chloro-2-methylanilino)-N-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide
SMILESCOc1cccc(NC(=O)c2ccc3c(=O)n4nc(Nc5cc(Cl)ccc5C)sc4nc3c2)c1
InChIInChI=1S/C24H18ClN5O3S/c1-13-6-8-15(25)11-19(13)27-23-29-30-22(32)18-9-7-14(10-20(18)28-24(30)34-23)21(31)26-16-4-3-5-17(12-16)33-2/h3-12H,1-2H3,(H,26,31)(H,27,29)
InChIKeyJZCQKGKCRIFZRK-UHFFFAOYSA-N
XLogP5.27
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.96
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-ethoxyphenyl)-2-(2-methoxyanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide
CID 16831966
methyl 2-(2-methoxyanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxylate
CID 22589750
2-(5-chloro-2-methoxyanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 22588357
2-(2-ethylanilino)-N-[(4-methoxyphenyl)methyl]-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide
CID 20917978
9-chloro-N-(3-methoxyphenyl)-5,6,7,8-tetrahydroacridine-3-carboxamide
CID 46503398
N-(3-methoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17496151
2-N-(4-chloro-2-methylphenyl)-4-N-(3-methoxyphenyl)pyridine-2,4-dicarboxamide
CID 109092938
3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(3-methoxyphenyl)-4-methylbenzamide
CID 1407534
8-fluoro-2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 53209795
2-(4-methoxyanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 6626180
N-(3-methoxyphenyl)-4-methyl-3-pyrrol-1-ylbenzamide
CID 16590326
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3-methoxyphenyl)benzamide
CID 26914610

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylanilino)-N-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide?
The IUPAC name of 2-(5-chloro-2-methylanilino)-N-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide (CID 46278386) is 2-(5-chloro-2-methylanilino)-N-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide.
What is the SMILES notation for 2-(5-chloro-2-methylanilino)-N-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide?
The canonical SMILES for 2-(5-chloro-2-methylanilino)-N-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide is COc1cccc(NC(=O)c2ccc3c(=O)n4nc(Nc5cc(Cl)ccc5C)sc4nc3c2)c1.
What is the InChIKey of 2-(5-chloro-2-methylanilino)-N-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide?
The InChIKey is JZCQKGKCRIFZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O3S/c1-13-6-8-15(25)11-19(13)27-23-29-30-22(32)18-9-7-14(10-20(18)28-24(30)34-23)21(31)26-16-4-3-5-17(12-16)33-2/h3-12H,1-2H3,(H,26,31)(H,27,29).
What are the key properties of 2-(5-chloro-2-methylanilino)-N-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide?
2-(5-chloro-2-methylanilino)-N-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide has a molecular weight of 491.96 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylanilino)-N-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide is sourced from PubChem (CID 46278386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).