2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile

C19H13FN2O2S — CID 3443641

IUPAC2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2nc(-c3ccc(F)cc3)cs2)cc1O
InChIInChI=1S/C19H13FN2O2S/c1-24-18-7-2-12(9-17(18)23)8-14(10-21)19-22-16(11-25-19)13-3-5-15(20)6-4-13/h2-9,11,23H,1H3
InChIKeyNWTKIDRTVFNFKF-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.73
Rot. Bonds4

About 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile

2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile (PubChem CID 3443641) has the molecular formula C19H13FN2O2S and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
PubChem CID3443641
Molecular FormulaC19H13FN2O2S
Molecular Weight352.39 g/mol
Exact Mass352.07
IUPAC Name2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2nc(-c3ccc(F)cc3)cs2)cc1O
InChIInChI=1S/C19H13FN2O2S/c1-24-18-7-2-12(9-17(18)23)8-14(10-21)19-22-16(11-25-19)13-3-5-15(20)6-4-13/h2-9,11,23H,1H3
InChIKeyNWTKIDRTVFNFKF-UHFFFAOYSA-N
XLogP4.73
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 6062144
(E)-3-(3-ethoxy-4-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18864221
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135922118
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20851239
3-(3,4-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3728054
(E)-2-(4-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 39149114
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 2856464
(E)-3-(3-bromophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6112944
(Z)-3-(3-chlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121310
(E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135651694
3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 630432
(Z)-3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5286444

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile (CID 3443641) is 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile is COc1ccc(C=C(C#N)c2nc(-c3ccc(F)cc3)cs2)cc1O.
What is the InChIKey of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is NWTKIDRTVFNFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O2S/c1-24-18-7-2-12(9-17(18)23)8-14(10-21)19-22-16(11-25-19)13-3-5-15(20)6-4-13/h2-9,11,23H,1H3.
What are the key properties of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile?
2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 352.39 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 3443641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).