ethyl 2-(3,4-dicyanoanilino)-1,3-thiazole-4-carboxylate

C14H10N4O2S — CID 107794704

IUPACethyl 2-(3,4-dicyanoanilino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2ccc(C#N)c(C#N)c2)n1
InChIInChI=1S/C14H10N4O2S/c1-2-20-13(19)12-8-21-14(18-12)17-11-4-3-9(6-15)10(5-11)7-16/h3-5,8H,2H2,1H3,(H,17,18)
InChIKeyNDJNEHDDOSGHGK-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.81
Rot. Bonds4

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

ethyl 2-(3,4-dicyanoanilino)-1,3-thiazole-4-carboxylate (PubChem CID 107794704) has the molecular formula C14H10N4O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is ethyl 2-(3,4-dicyanoanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,4-dicyanoanilino)-1,3-thiazole-4-carboxylate
PubChem CID107794704
Molecular FormulaC14H10N4O2S
Molecular Weight298.33 g/mol
Exact Mass298.05
IUPAC Nameethyl 2-(3,4-dicyanoanilino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2ccc(C#N)c(C#N)c2)n1
InChIInChI=1S/C14H10N4O2S/c1-2-20-13(19)12-8-21-14(18-12)17-11-4-3-9(6-15)10(5-11)7-16/h3-5,8H,2H2,1H3,(H,17,18)
InChIKeyNDJNEHDDOSGHGK-UHFFFAOYSA-N
XLogP2.81
TPSA98.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
ethyl 2-(3-ethylanilino)-1,3-thiazole-4-carboxylate
CID 113221139
ethyl 2-[3-(dimethylamino)-4-methylanilino]-1,3-thiazole-4-carboxylate
CID 115379577
ethyl 2-(3-bromo-4-chloroanilino)-1,3-thiazole-4-carboxylate
CID 80569528
ethyl 2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylate
CID 82861980
ethyl 2-(quinolin-6-ylamino)-1,3-thiazole-4-carboxylate
CID 80568988
2-(4-ethoxycarbonylanilino)-1,3-thiazole-4-carboxylic acid
CID 82030598
ethyl 2-[(6-methoxy-3-pyridinyl)amino]-1,3-thiazole-4-carboxylate
CID 78919756
ethyl 2-(4-cyano-2-methoxyanilino)-1,3-thiazole-4-carboxylate
CID 104850151
ethyl 2-[(4-cyanobenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 748001
ethyl 2-(2,6-dibromo-4-methylanilino)-1,3-thiazole-4-carboxylate
CID 80567895
ethyl 2-(3-chloro-5-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 107371000

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dicyanoanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(3,4-dicyanoanilino)-1,3-thiazole-4-carboxylate (CID 107794704) is ethyl 2-(3,4-dicyanoanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3,4-dicyanoanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3,4-dicyanoanilino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2ccc(C#N)c(C#N)c2)n1.
What is the InChIKey of ethyl 2-(3,4-dicyanoanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is NDJNEHDDOSGHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2S/c1-2-20-13(19)12-8-21-14(18-12)17-11-4-3-9(6-15)10(5-11)7-16/h3-5,8H,2H2,1H3,(H,17,18).
What are the key properties of ethyl 2-(3,4-dicyanoanilino)-1,3-thiazole-4-carboxylate?
ethyl 2-(3,4-dicyanoanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 298.33 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dicyanoanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107794704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).