(E)-3-(2,5-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C20H16FN3O2S — CID 1358222

IUPAC(E)-3-(2,5-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1ccc(OC)c(N/C=C(\C#N)c2nc(-c3ccc(F)cc3)cs2)c1
InChIInChI=1S/C20H16FN3O2S/c1-25-16-7-8-19(26-2)17(9-16)23-11-14(10-22)20-24-18(12-27-20)13-3-5-15(21)6-4-13/h3-9,11-12,23H,1-2H3/b14-11+
InChIKeyWIKSMVDQIWLOGO-SDNWHVSQSA-N
MW381.43 g/mol
LogP4.94
Rot. Bonds6

About (E)-3-(2,5-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-(2,5-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 1358222) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID1358222
Molecular FormulaC20H16FN3O2S
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC Name(E)-3-(2,5-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1ccc(OC)c(N/C=C(\C#N)c2nc(-c3ccc(F)cc3)cs2)c1
InChIInChI=1S/C20H16FN3O2S/c1-25-16-7-8-19(26-2)17(9-16)23-11-14(10-22)20-24-18(12-27-20)13-3-5-15(21)6-4-13/h3-9,11-12,23H,1-2H3/b14-11+
InChIKeyWIKSMVDQIWLOGO-SDNWHVSQSA-N
XLogP4.94
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(2,5-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 1358222) is (E)-3-(2,5-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,5-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,5-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1ccc(OC)c(N/C=C(\C#N)c2nc(-c3ccc(F)cc3)cs2)c1.
What is the InChIKey of (E)-3-(2,5-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is WIKSMVDQIWLOGO-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c1-25-16-7-8-19(26-2)17(9-16)23-11-14(10-22)20-24-18(12-27-20)13-3-5-15(21)6-4-13/h3-9,11-12,23H,1-2H3/b14-11+.
What are the key properties of (E)-3-(2,5-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-(2,5-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 381.43 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 1358222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).