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

C19H14FN3O2S — CID 2856013

IUPAC(E)-3-(3-fluoroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1cc(-c2csc(/C(C#N)=C/Nc3cccc(F)c3)n2)ccc1O
InChIInChI=1S/C19H14FN3O2S/c1-25-18-7-12(5-6-17(18)24)16-11-26-19(23-16)13(9-21)10-22-15-4-2-3-14(20)8-15/h2-8,10-11,22,24H,1H3/b13-10+
InChIKeyQRFWMZFITUMNID-JLHYYAGUSA-N
MW367.41 g/mol
LogP4.64
Rot. Bonds5

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

(E)-3-(3-fluoroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 2856013) has the molecular formula C19H14FN3O2S and a molecular weight of 367.41 g/mol. Its IUPAC name is (E)-3-(3-fluoroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-fluoroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID2856013
Molecular FormulaC19H14FN3O2S
Molecular Weight367.41 g/mol
Exact Mass367.08
IUPAC Name(E)-3-(3-fluoroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1cc(-c2csc(/C(C#N)=C/Nc3cccc(F)c3)n2)ccc1O
InChIInChI=1S/C19H14FN3O2S/c1-25-18-7-12(5-6-17(18)24)16-11-26-19(23-16)13(9-21)10-22-15-4-2-3-14(20)8-15/h2-8,10-11,22,24H,1H3/b13-10+
InChIKeyQRFWMZFITUMNID-JLHYYAGUSA-N
XLogP4.64
TPSA78.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223317
(E)-3-(2-chloroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2856361
3-(3,4-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3728054
(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 6018890
(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethylanilino)prop-2-enenitrile
CID 1358230
3-(1,3-benzodioxol-5-ylamino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1385161
3-(4-bromoanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1352029
2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxy-4-nitroanilino)prop-2-enenitrile
CID 3704605
(Z)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 18558422
3-(3-chloroanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4670691
(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 2253269
5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-2-hydroxybenzoic acid
CID 3774186

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluoroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(3-fluoroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 2856013) is (E)-3-(3-fluoroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-fluoroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-fluoroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1cc(-c2csc(/C(C#N)=C/Nc3cccc(F)c3)n2)ccc1O.
What is the InChIKey of (E)-3-(3-fluoroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is QRFWMZFITUMNID-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H14FN3O2S/c1-25-18-7-12(5-6-17(18)24)16-11-26-19(23-16)13(9-21)10-22-15-4-2-3-14(20)8-15/h2-8,10-11,22,24H,1H3/b13-10+.
What are the key properties of (E)-3-(3-fluoroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-(3-fluoroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 367.41 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2856013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).