methyl 2-[[2-(3-chlorophenyl)quinoline-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C22H16ClN3O3S — CID 2221241

IUPACmethyl 2-[[2-(3-chlorophenyl)quinoline-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)nc1C
InChIInChI=1S/C22H16ClN3O3S/c1-12-19(21(28)29-2)30-22(24-12)26-20(27)16-11-18(13-6-5-7-14(23)10-13)25-17-9-4-3-8-15(16)17/h3-11H,1-2H3,(H,24,26,27)
InChIKeyPXKCJFAUZHFJPC-UHFFFAOYSA-N
MW437.91 g/mol
LogP5.36
Rot. Bonds4

About methyl 2-[[2-(3-chlorophenyl)quinoline-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[2-(3-chlorophenyl)quinoline-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 2221241) has the molecular formula C22H16ClN3O3S and a molecular weight of 437.91 g/mol. Its IUPAC name is methyl 2-[[2-(3-chlorophenyl)quinoline-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-chlorophenyl)quinoline-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID2221241
Molecular FormulaC22H16ClN3O3S
Molecular Weight437.91 g/mol
Exact Mass437.06
IUPAC Namemethyl 2-[[2-(3-chlorophenyl)quinoline-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)nc1C
InChIInChI=1S/C22H16ClN3O3S/c1-12-19(21(28)29-2)30-22(24-12)26-20(27)16-11-18(13-6-5-7-14(23)10-13)25-17-9-4-3-8-15(16)17/h3-11H,1-2H3,(H,24,26,27)
InChIKeyPXKCJFAUZHFJPC-UHFFFAOYSA-N
XLogP5.36
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.91
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(3-chlorophenyl)quinoline-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3601092
methyl 4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 4536194
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 4617193
ethyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 2359088
dimethyl 5-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 1224618
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide
CID 4181016
N-(4-chloro-2-fluorophenyl)-2-(3-methylphenyl)quinoline-4-carboxamide
CID 4196964
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4181648
N-(4-chloro-2-methylphenyl)-2-phenylquinoline-4-carboxamide
CID 2923025
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-2-phenylquinoline-4-carboxamide
CID 4609567
2-(3-methoxyphenyl)-N-(2-methylphenyl)quinoline-4-carboxamide
CID 1220289
2-(3-methoxyphenyl)-N-(2,4,6-trimethylphenyl)quinoline-4-carboxamide
CID 4673574

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-chlorophenyl)quinoline-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-(3-chlorophenyl)quinoline-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 2221241) is methyl 2-[[2-(3-chlorophenyl)quinoline-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3-chlorophenyl)quinoline-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-(3-chlorophenyl)quinoline-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)nc1C.
What is the InChIKey of methyl 2-[[2-(3-chlorophenyl)quinoline-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is PXKCJFAUZHFJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3S/c1-12-19(21(28)29-2)30-22(24-12)26-20(27)16-11-18(13-6-5-7-14(23)10-13)25-17-9-4-3-8-15(16)17/h3-11H,1-2H3,(H,24,26,27).
What are the key properties of methyl 2-[[2-(3-chlorophenyl)quinoline-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[[2-(3-chlorophenyl)quinoline-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 437.91 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-chlorophenyl)quinoline-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2221241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).