[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate

C22H19N3O4S — CID 46645877

IUPAC[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
SMILESCc1ccc(-c2csc(NC(=O)COC(=O)c3ccc4c(c3)CCC(=O)N4)n2)cc1
InChIInChI=1S/C22H19N3O4S/c1-13-2-4-14(5-3-13)18-12-30-22(24-18)25-20(27)11-29-21(28)16-6-8-17-15(10-16)7-9-19(26)23-17/h2-6,8,10,12H,7,9,11H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyKRLKSEWAKIQAPB-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.80
Rot. Bonds5

About [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate

[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate (PubChem CID 46645877) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Name[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
PubChem CID46645877
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
SMILESCc1ccc(-c2csc(NC(=O)COC(=O)c3ccc4c(c3)CCC(=O)N4)n2)cc1
InChIInChI=1S/C22H19N3O4S/c1-13-2-4-14(5-3-13)18-12-30-22(24-18)25-20(27)11-29-21(28)16-6-8-17-15(10-16)7-9-19(26)23-17/h2-6,8,10,12H,7,9,11H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyKRLKSEWAKIQAPB-UHFFFAOYSA-N
XLogP3.80
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 18292999
[2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16505995
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]acetamide
CID 33166774
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238405
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide
CID 167881872
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23943644
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]acetamide
CID 33172797
[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23831506
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 23769072
(3R)-3-acetamido-N-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 41228511
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 18101136
N-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1,3-thiazol-2-yl]-1,3-thiazole-5-carboxamide
CID 122589321

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate?
The IUPAC name of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate (CID 46645877) is [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate.
What is the SMILES notation for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate?
The canonical SMILES for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate is Cc1ccc(-c2csc(NC(=O)COC(=O)c3ccc4c(c3)CCC(=O)N4)n2)cc1.
What is the InChIKey of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate?
The InChIKey is KRLKSEWAKIQAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-13-2-4-14(5-3-13)18-12-30-22(24-18)25-20(27)11-29-21(28)16-6-8-17-15(10-16)7-9-19(26)23-17/h2-6,8,10,12H,7,9,11H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate?
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate has a molecular weight of 421.48 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate is sourced from PubChem (CID 46645877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).