4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile

C20H14N2O2S — CID 78787124

IUPAC4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile
SMILESCOc1cccc(-c2nc(C=CC(=O)c3ccc(C#N)cc3)cs2)c1
InChIInChI=1S/C20H14N2O2S/c1-24-18-4-2-3-16(11-18)20-22-17(13-25-20)9-10-19(23)15-7-5-14(12-21)6-8-15/h2-11,13H,1H3
InChIKeyLRXQETIVMJYBDK-UHFFFAOYSA-N
MW346.41 g/mol
LogP4.59
Rot. Bonds5

About 4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile

4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile (PubChem CID 78787124) has the molecular formula C20H14N2O2S and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile
PubChem CID78787124
Molecular FormulaC20H14N2O2S
Molecular Weight346.41 g/mol
Exact Mass346.08
IUPAC Name4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile
SMILESCOc1cccc(-c2nc(C=CC(=O)c3ccc(C#N)cc3)cs2)c1
InChIInChI=1S/C20H14N2O2S/c1-24-18-4-2-3-16(11-18)20-22-17(13-25-20)9-10-19(23)15-7-5-14(12-21)6-8-15/h2-11,13H,1H3
InChIKeyLRXQETIVMJYBDK-UHFFFAOYSA-N
XLogP4.59
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[2-(furan-2-yl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile
CID 78905650
3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78905666
2-(3-methoxyphenyl)-1,3-thiazole-4-carbaldehyde
CID 2117534
1-(4-hydroxyphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 163050348
2-cyano-N-(2-methoxyphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 76862543
N-(2-chlorophenyl)-2-cyano-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 76862577
2-cyano-N-(2,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 78784199
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyanobenzoate
CID 8018261
1-(3-methoxyphenyl)-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-en-1-one
CID 72685777
methyl (E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoate
CID 17429631
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
(Z)-3-amino-2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]but-2-enenitrile
CID 24587652

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile?
The IUPAC name of 4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile (CID 78787124) is 4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile.
What is the SMILES notation for 4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile?
The canonical SMILES for 4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile is COc1cccc(-c2nc(C=CC(=O)c3ccc(C#N)cc3)cs2)c1.
What is the InChIKey of 4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile?
The InChIKey is LRXQETIVMJYBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2S/c1-24-18-4-2-3-16(11-18)20-22-17(13-25-20)9-10-19(23)15-7-5-14(12-21)6-8-15/h2-11,13H,1H3.
What are the key properties of 4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile?
4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile has a molecular weight of 346.41 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile is sourced from PubChem (CID 78787124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).