3-cyanopropyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate

C15H14N2O3S — CID 43056496

IUPAC3-cyanopropyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(-c2nc(C(=O)OCCCC#N)cs2)cc1
InChIInChI=1S/C15H14N2O3S/c1-19-12-6-4-11(5-7-12)14-17-13(10-21-14)15(18)20-9-3-2-8-16/h4-7,10H,2-3,9H2,1H3
InChIKeyXETQOFHBUBJXMQ-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.28
Rot. Bonds6

About 3-cyanopropyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate

3-cyanopropyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 43056496) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-cyanopropyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name3-cyanopropyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
PubChem CID43056496
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name3-cyanopropyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(-c2nc(C(=O)OCCCC#N)cs2)cc1
InChIInChI=1S/C15H14N2O3S/c1-19-12-6-4-11(5-7-12)14-17-13(10-21-14)15(18)20-9-3-2-8-16/h4-7,10H,2-3,9H2,1H3
InChIKeyXETQOFHBUBJXMQ-UHFFFAOYSA-N
XLogP3.28
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethoxyethyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 86914535
[(1S)-1-cyanoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135748
2-(1-methylpyrazol-4-yl)ethyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 75421140
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9136069
(2-propyl-1,3-thiazol-4-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 55570949
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135015
2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 6933840
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 24522758
(2-bromophenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135775
N-ethyl-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 42656610
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838112
ethyl 2-(4-hexoxyphenyl)-1,3-thiazole-4-carboxylate
CID 155594268

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of 3-cyanopropyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate (CID 43056496) is 3-cyanopropyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 3-cyanopropyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for 3-cyanopropyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate is COc1ccc(-c2nc(C(=O)OCCCC#N)cs2)cc1.
What is the InChIKey of 3-cyanopropyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is XETQOFHBUBJXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-19-12-6-4-11(5-7-12)14-17-13(10-21-14)15(18)20-9-3-2-8-16/h4-7,10H,2-3,9H2,1H3.
What are the key properties of 3-cyanopropyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
3-cyanopropyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 302.36 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 43056496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).