[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate

C18H12ClN3O3S2 — CID 55427685

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccsc2)sc1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C18H12ClN3O3S2/c1-10-16(27-17(21-10)12-4-5-26-9-12)18(24)25-8-15(23)22-13-3-2-11(7-20)14(19)6-13/h2-6,9H,8H2,1H3,(H,22,23)
InChIKeyQWJBEEYVVQIQAE-UHFFFAOYSA-N
MW417.90 g/mol
LogP4.50
Rot. Bonds5

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate (PubChem CID 55427685) has the molecular formula C18H12ClN3O3S2 and a molecular weight of 417.90 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
PubChem CID55427685
Molecular FormulaC18H12ClN3O3S2
Molecular Weight417.90 g/mol
Exact Mass417.00
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccsc2)sc1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C18H12ClN3O3S2/c1-10-16(27-17(21-10)12-4-5-26-9-12)18(24)25-8-15(23)22-13-3-2-11(7-20)14(19)6-13/h2-6,9H,8H2,1H3,(H,22,23)
InChIKeyQWJBEEYVVQIQAE-UHFFFAOYSA-N
XLogP4.50
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502300
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 55427711
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724479
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate
CID 8708615
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 46660116
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837685
N-(4-carbamoyl-3-chlorophenyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 39170277
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 46660666
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46613897
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 33117147
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 33116359

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate (CID 55427685) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccsc2)sc1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
The InChIKey is QWJBEEYVVQIQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O3S2/c1-10-16(27-17(21-10)12-4-5-26-9-12)18(24)25-8-15(23)22-13-3-2-11(7-20)14(19)6-13/h2-6,9H,8H2,1H3,(H,22,23).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate has a molecular weight of 417.90 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55427685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).