(E)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile

C12H7FN2S — CID 39247753

IUPAC(E)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1F)c1nccs1
InChIInChI=1S/C12H7FN2S/c13-11-4-2-1-3-9(11)7-10(8-14)12-15-5-6-16-12/h1-7H/b10-7+
InChIKeyCRPVDSFTELALDM-JXMROGBWSA-N
MW230.27 g/mol
LogP3.35
Rot. Bonds2

About (E)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 39247753) has the molecular formula C12H7FN2S and a molecular weight of 230.27 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID39247753
Molecular FormulaC12H7FN2S
Molecular Weight230.27 g/mol
Exact Mass230.03
IUPAC Name(E)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1F)c1nccs1
InChIInChI=1S/C12H7FN2S/c13-11-4-2-1-3-9(11)7-10(8-14)12-15-5-6-16-12/h1-7H/b10-7+
InChIKeyCRPVDSFTELALDM-JXMROGBWSA-N
XLogP3.35
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(1,3-thiazol-2-yl)-3-[5-[(E)-2-(1,3-thiazol-2-yl)but-1-en-3-ynyl]thiophen-2-yl]prop-2-enenitrile
CID 144792491
(E)-3-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 39367275
(E)-3-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 39346516
(E)-3-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 39358185
3-(1-ethylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 71835537
3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3824630
(Z)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 175436826
3-(2-chlorophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2753853
5-amino-3-[1-cyano-2-(2-fluorophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 2851488
2-[3-(2-fluorophenyl)prop-2-enylidene]propanedinitrile
CID 57349829
(Z)-3-(2-chlorophenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7065422
(E)-3-(2-fluorophenyl)prop-2-enenitrile
CID 11062531

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile (CID 39247753) is (E)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccccc1F)c1nccs1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is CRPVDSFTELALDM-JXMROGBWSA-N. The full InChI is InChI=1S/C12H7FN2S/c13-11-4-2-1-3-9(11)7-10(8-14)12-15-5-6-16-12/h1-7H/b10-7+.
What are the key properties of (E)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 230.27 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 39247753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).