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

C19H14FN3OS — CID 1361938

IUPAC3-(2-fluoroanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1cccc(-c2csc(C(C#N)=CNc3ccccc3F)n2)c1
InChIInChI=1S/C19H14FN3OS/c1-24-15-6-4-5-13(9-15)18-12-25-19(23-18)14(10-21)11-22-17-8-3-2-7-16(17)20/h2-9,11-12,22H,1H3
InChIKeyLYSVGGWGHDZNLN-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.93
Rot. Bonds5

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

3-(2-fluoroanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 1361938) has the molecular formula C19H14FN3OS and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-(2-fluoroanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-fluoroanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID1361938
Molecular FormulaC19H14FN3OS
Molecular Weight351.41 g/mol
Exact Mass351.08
IUPAC Name3-(2-fluoroanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1cccc(-c2csc(C(C#N)=CNc3ccccc3F)n2)c1
InChIInChI=1S/C19H14FN3OS/c1-24-15-6-4-5-13(9-15)18-12-25-19(23-18)14(10-21)11-22-17-8-3-2-7-16(17)20/h2-9,11-12,22H,1H3
InChIKeyLYSVGGWGHDZNLN-UHFFFAOYSA-N
XLogP4.93
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.93
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)-3-(2-bromo-4-methylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1415172
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile
CID 3737183
3-(1,3-benzodioxol-5-ylamino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1393145
3-(2,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 949921
(Z)-3-(4-methoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2057598
(Z)-3-(2-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558310
3-(3-fluoroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223317
(Z)-3-(4-butylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7113547
(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 6018890
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile
CID 2253162
3-(2,4-difluoroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3802055
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-methylanilino)prop-2-enenitrile
CID 4060506

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-(2-fluoroanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 1361938) is 3-(2-fluoroanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(2-fluoroanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-(2-fluoroanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1cccc(-c2csc(C(C#N)=CNc3ccccc3F)n2)c1.
What is the InChIKey of 3-(2-fluoroanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is LYSVGGWGHDZNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3OS/c1-24-15-6-4-5-13(9-15)18-12-25-19(23-18)14(10-21)11-22-17-8-3-2-7-16(17)20/h2-9,11-12,22H,1H3.
What are the key properties of 3-(2-fluoroanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-(2-fluoroanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 351.41 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 1361938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).