3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

C18H11IN2S — CID 3824630

IUPAC3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1I)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H11IN2S/c19-16-9-5-4-8-14(16)10-15(11-20)18-21-17(12-22-18)13-6-2-1-3-7-13/h1-10,12H
InChIKeyCXULGHHGSISLQC-UHFFFAOYSA-N
MW414.27 g/mol
LogP5.48
Rot. Bonds3

About 3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 3824630) has the molecular formula C18H11IN2S and a molecular weight of 414.27 g/mol. Its IUPAC name is 3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID3824630
Molecular FormulaC18H11IN2S
Molecular Weight414.27 g/mol
Exact Mass413.97
IUPAC Name3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1I)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H11IN2S/c19-16-9-5-4-8-14(16)10-15(11-20)18-21-17(12-22-18)13-6-2-1-3-7-13/h1-10,12H
InChIKeyCXULGHHGSISLQC-UHFFFAOYSA-N
XLogP5.48
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.27
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
(Z)-3-(4-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20833627
(Z)-3-(2-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121264
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(2-iodophenyl)prop-2-enenitrile
CID 92972046
(Z)-2-(4-phenyl-1,3-thiazol-2-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 75409758
(Z)-3-(2-chlorophenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7065422
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile
CID 5338042
(E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 52643567
(E)-3-(1,3-dimethylpyrazol-4-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 19589788
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile
CID 4704660
(Z)-3-(4-methoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7308518

Frequently Asked Questions

What is the IUPAC name of 3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 3824630) is 3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is N#CC(=Cc1ccccc1I)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is CXULGHHGSISLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11IN2S/c19-16-9-5-4-8-14(16)10-15(11-20)18-21-17(12-22-18)13-6-2-1-3-7-13/h1-10,12H.
What are the key properties of 3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 414.27 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3824630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).