ethyl 2-[(4-cyanobenzoyl)amino]-1,3-thiazole-4-carboxylate

C14H11N3O3S — CID 748001

IUPACethyl 2-[(4-cyanobenzoyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2ccc(C#N)cc2)n1
InChIInChI=1S/C14H11N3O3S/c1-2-20-13(19)11-8-21-14(16-11)17-12(18)10-5-3-9(7-15)4-6-10/h3-6,8H,2H2,1H3,(H,16,17,18)
InChIKeyVQXSMRKXWBVDRV-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.44
Rot. Bonds4

About ethyl 2-[(4-cyanobenzoyl)amino]-1,3-thiazole-4-carboxylate

ethyl 2-[(4-cyanobenzoyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 748001) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is ethyl 2-[(4-cyanobenzoyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-cyanobenzoyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID748001
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Nameethyl 2-[(4-cyanobenzoyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2ccc(C#N)cc2)n1
InChIInChI=1S/C14H11N3O3S/c1-2-20-13(19)11-8-21-14(16-11)17-12(18)10-5-3-9(7-15)4-6-10/h3-6,8H,2H2,1H3,(H,16,17,18)
InChIKeyVQXSMRKXWBVDRV-UHFFFAOYSA-N
XLogP2.44
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[4-[4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]benzoyl]amino]-1,3-thiazole-4-carboxylate
CID 5218735
4-cyano-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 2566426
ethyl 2-[[4-(methylsulfonylmethyl)benzoyl]amino]-1,3-thiazole-4-carboxylate
CID 51146352
ethyl 2-[(3-methoxy-4-methylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 51229930
ethyl 2-[[4-(dibutylsulfamoyl)benzoyl]amino]-1,3-thiazole-4-carboxylate
CID 3646213
ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 59799123
ethyl 2-(4-cyano-2-methoxyanilino)-1,3-thiazole-4-carboxylate
CID 104850151
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 721661
ethyl 2-(3,4-dicyanoanilino)-1,3-thiazole-4-carboxylate
CID 107794704
ethyl 2-[[3-(2-methoxy-2-oxoethoxy)benzoyl]amino]-1,3-thiazole-4-carboxylate
CID 55883031
ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 55333508
4-cyano-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 5198046

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-cyanobenzoyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(4-cyanobenzoyl)amino]-1,3-thiazole-4-carboxylate (CID 748001) is ethyl 2-[(4-cyanobenzoyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4-cyanobenzoyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(4-cyanobenzoyl)amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)c2ccc(C#N)cc2)n1.
What is the InChIKey of ethyl 2-[(4-cyanobenzoyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is VQXSMRKXWBVDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-2-20-13(19)11-8-21-14(16-11)17-12(18)10-5-3-9(7-15)4-6-10/h3-6,8H,2H2,1H3,(H,16,17,18).
What are the key properties of ethyl 2-[(4-cyanobenzoyl)amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[(4-cyanobenzoyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 301.33 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-cyanobenzoyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 748001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).