methyl 2-[(E)-2-(4-cyano-3-methoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylate

C15H12N2O3S — CID 119051361

IUPACmethyl 2-[(E)-2-(4-cyano-3-methoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(/C=C/c2ccc(C#N)c(OC)c2)s1
InChIInChI=1S/C15H12N2O3S/c1-19-12-7-10(3-5-11(12)8-16)4-6-14-17-9-13(21-14)15(18)20-2/h3-7,9H,1-2H3/b6-4+
InChIKeyZVUUFJFOMFKIAK-GQCTYLIASA-N
MW300.34 g/mol
LogP2.98
Rot. Bonds4

About methyl 2-[(E)-2-(4-cyano-3-methoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylate

methyl 2-[(E)-2-(4-cyano-3-methoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylate (PubChem CID 119051361) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl 2-[(E)-2-(4-cyano-3-methoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-(4-cyano-3-methoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylate
PubChem CID119051361
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Namemethyl 2-[(E)-2-(4-cyano-3-methoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(/C=C/c2ccc(C#N)c(OC)c2)s1
InChIInChI=1S/C15H12N2O3S/c1-19-12-7-10(3-5-11(12)8-16)4-6-14-17-9-13(21-14)15(18)20-2/h3-7,9H,1-2H3/b6-4+
InChIKeyZVUUFJFOMFKIAK-GQCTYLIASA-N
XLogP2.98
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(2-cyanoethenyl)-1,3-thiazole-5-carboxylate
CID 169483521
2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylic acid
CID 91641963
2-[(Z)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-methyl-1,3-thiazole-5-carboxamide
CID 99927097
(2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid
CID 95156840
4-(4-hydroxybut-1-enyl)-2-methoxybenzonitrile
CID 170477013
methyl 2-[(E)-2-thiophen-2-ylethenyl]-1,3-thiazole-5-carboxylate
CID 122136157
tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate
CID 68777112
methyl 2-(3-chloroprop-1-enyl)-1,3-thiazole-5-carboxylate
CID 169477395
4-cyano-3-methoxybenzoyl chloride
CID 45081742
4-(3-bromoprop-1-enyl)-2-methoxybenzonitrile
CID 169475907
4-(4-bromobut-1-enyl)-2-methoxybenzonitrile
CID 170497897
methyl 2-[2-(2-pyridin-2-yl-1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-5-carboxylate
CID 71859102

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-(4-cyano-3-methoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(E)-2-(4-cyano-3-methoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylate (CID 119051361) is methyl 2-[(E)-2-(4-cyano-3-methoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(E)-2-(4-cyano-3-methoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(E)-2-(4-cyano-3-methoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(/C=C/c2ccc(C#N)c(OC)c2)s1.
What is the InChIKey of methyl 2-[(E)-2-(4-cyano-3-methoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylate?
The InChIKey is ZVUUFJFOMFKIAK-GQCTYLIASA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-19-12-7-10(3-5-11(12)8-16)4-6-14-17-9-13(21-14)15(18)20-2/h3-7,9H,1-2H3/b6-4+.
What are the key properties of methyl 2-[(E)-2-(4-cyano-3-methoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylate?
methyl 2-[(E)-2-(4-cyano-3-methoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylate has a molecular weight of 300.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-(4-cyano-3-methoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 119051361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).