[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-oxo-1H-quinoline-2-carboxylate

C21H17N3O3S — CID 7507067

IUPAC[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-oxo-1H-quinoline-2-carboxylate
SMILESCc1ccc(Nc2nc(COC(=O)c3cc(=O)c4ccccc4[nH]3)cs2)cc1
InChIInChI=1S/C21H17N3O3S/c1-13-6-8-14(9-7-13)22-21-23-15(12-28-21)11-27-20(26)18-10-19(25)16-4-2-3-5-17(16)24-18/h2-10,12H,11H2,1H3,(H,22,23)(H,24,25)
InChIKeyURKBGGROWOKOKH-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.39
Rot. Bonds5

About [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-oxo-1H-quinoline-2-carboxylate

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-oxo-1H-quinoline-2-carboxylate (PubChem CID 7507067) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-oxo-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-oxo-1H-quinoline-2-carboxylate
PubChem CID7507067
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-oxo-1H-quinoline-2-carboxylate
SMILESCc1ccc(Nc2nc(COC(=O)c3cc(=O)c4ccccc4[nH]3)cs2)cc1
InChIInChI=1S/C21H17N3O3S/c1-13-6-8-14(9-7-13)22-21-23-15(12-28-21)11-27-20(26)18-10-19(25)16-4-2-3-5-17(16)24-18/h2-10,12H,11H2,1H3,(H,22,23)(H,24,25)
InChIKeyURKBGGROWOKOKH-UHFFFAOYSA-N
XLogP4.39
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate
CID 7666567
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
CID 7662860
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7378421
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500497
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate
CID 7990685
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate
CID 16509106
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 16604193
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 18272602
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
CID 7966447
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,5-dimethoxybenzoate
CID 7486994
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
CID 7866099
cis-[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7669692

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-oxo-1H-quinoline-2-carboxylate?
The IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-oxo-1H-quinoline-2-carboxylate (CID 7507067) is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-oxo-1H-quinoline-2-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-oxo-1H-quinoline-2-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-oxo-1H-quinoline-2-carboxylate is Cc1ccc(Nc2nc(COC(=O)c3cc(=O)c4ccccc4[nH]3)cs2)cc1.
What is the InChIKey of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-oxo-1H-quinoline-2-carboxylate?
The InChIKey is URKBGGROWOKOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-13-6-8-14(9-7-13)22-21-23-15(12-28-21)11-27-20(26)18-10-19(25)16-4-2-3-5-17(16)24-18/h2-10,12H,11H2,1H3,(H,22,23)(H,24,25).
What are the key properties of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-oxo-1H-quinoline-2-carboxylate?
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-oxo-1H-quinoline-2-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-oxo-1H-quinoline-2-carboxylate is sourced from PubChem (CID 7507067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).