[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

C18H13N3O3S2 — CID 8724479

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)sc1C(=O)OCC(=O)Nc1sccc1C#N
InChIInChI=1S/C18H13N3O3S2/c1-11-15(26-17(20-11)12-5-3-2-4-6-12)18(23)24-10-14(22)21-16-13(9-19)7-8-25-16/h2-8H,10H2,1H3,(H,21,22)
InChIKeyNNXPQELJRAKOSC-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.85
Rot. Bonds5

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 8724479) has the molecular formula C18H13N3O3S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
PubChem CID8724479
Molecular FormulaC18H13N3O3S2
Molecular Weight383.45 g/mol
Exact Mass383.04
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)sc1C(=O)OCC(=O)Nc1sccc1C#N
InChIInChI=1S/C18H13N3O3S2/c1-11-15(26-17(20-11)12-5-3-2-4-6-12)18(23)24-10-14(22)21-16-13(9-19)7-8-25-16/h2-8H,10H2,1H3,(H,21,22)
InChIKeyNNXPQELJRAKOSC-UHFFFAOYSA-N
XLogP3.85
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721088
[2-(4-fluoroanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721000
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724393
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 55427685
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 27747033
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721046
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 16528654
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724414
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837685
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 16528663
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2484559
[2-(2-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824741

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (CID 8724479) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccccc2)sc1C(=O)OCC(=O)Nc1sccc1C#N.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is NNXPQELJRAKOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S2/c1-11-15(26-17(20-11)12-5-3-2-4-6-12)18(23)24-10-14(22)21-16-13(9-19)7-8-25-16/h2-8H,10H2,1H3,(H,21,22).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8724479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).