ethyl 2-(4-cyano-2-methoxyanilino)-1,3-thiazole-4-carboxylate

C14H13N3O3S — CID 104850151

IUPACethyl 2-(4-cyano-2-methoxyanilino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2ccc(C#N)cc2OC)n1
InChIInChI=1S/C14H13N3O3S/c1-3-20-13(18)11-8-21-14(17-11)16-10-5-4-9(7-15)6-12(10)19-2/h4-6,8H,3H2,1-2H3,(H,16,17)
InChIKeyHKAGWDWHFGXUIR-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.94
Rot. Bonds5

About ethyl 2-(4-cyano-2-methoxyanilino)-1,3-thiazole-4-carboxylate

ethyl 2-(4-cyano-2-methoxyanilino)-1,3-thiazole-4-carboxylate (PubChem CID 104850151) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is ethyl 2-(4-cyano-2-methoxyanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-cyano-2-methoxyanilino)-1,3-thiazole-4-carboxylate
PubChem CID104850151
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Nameethyl 2-(4-cyano-2-methoxyanilino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2ccc(C#N)cc2OC)n1
InChIInChI=1S/C14H13N3O3S/c1-3-20-13(18)11-8-21-14(17-11)16-10-5-4-9(7-15)6-12(10)19-2/h4-6,8H,3H2,1-2H3,(H,16,17)
InChIKeyHKAGWDWHFGXUIR-UHFFFAOYSA-N
XLogP2.94
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(4-cyanobenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 748001
ethyl 2-(3,4-dicyanoanilino)-1,3-thiazole-4-carboxylate
CID 107794704
ethyl 2-(2,4-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 112724637
ethyl 2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylate
CID 82861980
2-amino-N-(4-cyano-2-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 104848874
ethyl 2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 80567882
ethyl 2-(2-fluoro-5-methylanilino)-1,3-thiazole-4-carboxylate
CID 78980179
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
ethyl 2-(5-bromo-2-chloroanilino)-1,3-thiazole-4-carboxylate
CID 80568492
ethyl 2-[(6-methoxy-3-pyridinyl)amino]-1,3-thiazole-4-carboxylate
CID 78919756
ethyl 2-[(3-methoxy-4-methylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 51229930
ethyl 2-(2,6-dichloroanilino)-1,3-thiazole-4-carboxylate
CID 80568594

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyano-2-methoxyanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-cyano-2-methoxyanilino)-1,3-thiazole-4-carboxylate (CID 104850151) is ethyl 2-(4-cyano-2-methoxyanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-cyano-2-methoxyanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-cyano-2-methoxyanilino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2ccc(C#N)cc2OC)n1.
What is the InChIKey of ethyl 2-(4-cyano-2-methoxyanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is HKAGWDWHFGXUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-3-20-13(18)11-8-21-14(17-11)16-10-5-4-9(7-15)6-12(10)19-2/h4-6,8H,3H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-(4-cyano-2-methoxyanilino)-1,3-thiazole-4-carboxylate?
ethyl 2-(4-cyano-2-methoxyanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 303.34 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyano-2-methoxyanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 104850151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).