[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate

C21H22N2O3S2 — CID 7418699

IUPAC[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)sc1C
InChIInChI=1S/C21H22N2O3S2/c1-4-5-16-10-18(28-14(16)3)20(25)26-11-19(24)23-21-22-17(12-27-21)15-8-6-13(2)7-9-15/h6-10,12H,4-5,11H2,1-3H3,(H,22,23,24)
InChIKeyVTXJPQZYCZDVKD-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.24
Rot. Bonds7

About [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate

[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate (PubChem CID 7418699) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
PubChem CID7418699
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Name[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)sc1C
InChIInChI=1S/C21H22N2O3S2/c1-4-5-16-10-18(28-14(16)3)20(25)26-11-19(24)23-21-22-17(12-27-21)15-8-6-13(2)7-9-15/h6-10,12H,4-5,11H2,1-3H3,(H,22,23,24)
InChIKeyVTXJPQZYCZDVKD-UHFFFAOYSA-N
XLogP5.24
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate with MolForge

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Related Compounds

[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7683613
[2-(4-methylanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7683646
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7651285
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238405
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] butanoate
CID 2629045
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-methyl-4-propylthiophene-2-carboxamide
CID 26893935
[2-(4-methoxyanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7683649
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7504627
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284492
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 23768958
[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23859860
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418951

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate?
The IUPAC name of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate (CID 7418699) is [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate.
What is the SMILES notation for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate?
The canonical SMILES for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate is CCCc1cc(C(=O)OCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)sc1C.
What is the InChIKey of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate?
The InChIKey is VTXJPQZYCZDVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-4-5-16-10-18(28-14(16)3)20(25)26-11-19(24)23-21-22-17(12-27-21)15-8-6-13(2)7-9-15/h6-10,12H,4-5,11H2,1-3H3,(H,22,23,24).
What are the key properties of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate?
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate has a molecular weight of 414.55 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 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] 5-methyl-4-propylthiophene-2-carboxylate is sourced from PubChem (CID 7418699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).