[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate

C20H16ClN3O3S2 — CID 24572318

IUPAC[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
SMILESCc1cc(N(CCC#N)C(=O)COC(=O)c2csc(-c3ccsc3)n2)ccc1Cl
InChIInChI=1S/C20H16ClN3O3S2/c1-13-9-15(3-4-16(13)21)24(7-2-6-22)18(25)10-27-20(26)17-12-29-19(23-17)14-5-8-28-11-14/h3-5,8-9,11-12H,2,7,10H2,1H3
InChIKeyIRKUYSNBBRCLSJ-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.94
Rot. Bonds7

About [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate

[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate (PubChem CID 24572318) has the molecular formula C20H16ClN3O3S2 and a molecular weight of 445.95 g/mol. Its IUPAC name is [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
PubChem CID24572318
Molecular FormulaC20H16ClN3O3S2
Molecular Weight445.95 g/mol
Exact Mass445.03
IUPAC Name[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
SMILESCc1cc(N(CCC#N)C(=O)COC(=O)c2csc(-c3ccsc3)n2)ccc1Cl
InChIInChI=1S/C20H16ClN3O3S2/c1-13-9-15(3-4-16(13)21)24(7-2-6-22)18(25)10-27-20(26)17-12-29-19(23-17)14-5-8-28-11-14/h3-5,8-9,11-12H,2,7,10H2,1H3
InChIKeyIRKUYSNBBRCLSJ-UHFFFAOYSA-N
XLogP4.94
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 46665883
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 46808672
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 31172524
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 24602298
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824295
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
CID 46509758
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 41202509
2-oxopropyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 55426094
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 1-hydroxycyclopentane-1-carboxylate
CID 55998694
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 46669797
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
CID 24572278
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 24572034

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate (CID 24572318) is [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate is Cc1cc(N(CCC#N)C(=O)COC(=O)c2csc(-c3ccsc3)n2)ccc1Cl.
What is the InChIKey of [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?
The InChIKey is IRKUYSNBBRCLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S2/c1-13-9-15(3-4-16(13)21)24(7-2-6-22)18(25)10-27-20(26)17-12-29-19(23-17)14-5-8-28-11-14/h3-5,8-9,11-12H,2,7,10H2,1H3.
What are the key properties of [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate has a molecular weight of 445.95 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 24572318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).