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

C18H11IN2S — CID 20833627

IUPAC(Z)-3-(4-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(I)cc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H11IN2S/c19-16-8-6-13(7-9-16)10-15(11-20)18-21-17(12-22-18)14-4-2-1-3-5-14/h1-10,12H/b15-10-
InChIKeyXGVBSGKVUGZIEZ-GDNBJRDFSA-N
MW414.27 g/mol
LogP5.48
Rot. Bonds3

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

(Z)-3-(4-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 20833627) has the molecular formula C18H11IN2S and a molecular weight of 414.27 g/mol. Its IUPAC name is (Z)-3-(4-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID20833627
Molecular FormulaC18H11IN2S
Molecular Weight414.27 g/mol
Exact Mass413.97
IUPAC Name(Z)-3-(4-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(I)cc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H11IN2S/c19-16-8-6-13(7-9-16)10-15(11-20)18-21-17(12-22-18)14-4-2-1-3-5-14/h1-10,12H/b15-10-
InChIKeyXGVBSGKVUGZIEZ-GDNBJRDFSA-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'}

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Related Compounds

3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
(Z)-2-(4-phenyl-1,3-thiazol-2-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 75409758
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930
(E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 52643567
3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3824630
(Z)-3-(4-methoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7308518
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile
CID 2840464
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20851239
3-(4-phenylmethoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2848969
4-[(Z)-2-cyano-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethenyl]benzonitrile
CID 52747155
(E)-2-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enenitrile
CID 25481598
(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 135788040

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 20833627) is (Z)-3-(4-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is N#C/C(=C/c1ccc(I)cc1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of (Z)-3-(4-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is XGVBSGKVUGZIEZ-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H11IN2S/c19-16-8-6-13(7-9-16)10-15(11-20)18-21-17(12-22-18)14-4-2-1-3-5-14/h1-10,12H/b15-10-.
What are the key properties of (Z)-3-(4-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(Z)-3-(4-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 (Z)-3-(4-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 20833627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).