(Z)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile

C19H14FN3OS — CID 7087855

IUPAC(Z)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
SMILESCOc1cccc(N/C=C(/C#N)c2nc(-c3ccc(F)cc3)cs2)c1
InChIInChI=1S/C19H14FN3OS/c1-24-17-4-2-3-16(9-17)22-11-14(10-21)19-23-18(12-25-19)13-5-7-15(20)8-6-13/h2-9,11-12,22H,1H3/b14-11-
InChIKeyBQYRKXWVYVYNPT-KAMYIIQDSA-N
MW351.41 g/mol
LogP4.93
Rot. Bonds5

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

(Z)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile (PubChem CID 7087855) has the molecular formula C19H14FN3OS and a molecular weight of 351.41 g/mol. Its IUPAC name is (Z)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
PubChem CID7087855
Molecular FormulaC19H14FN3OS
Molecular Weight351.41 g/mol
Exact Mass351.08
IUPAC Name(Z)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
SMILESCOc1cccc(N/C=C(/C#N)c2nc(-c3ccc(F)cc3)cs2)c1
InChIInChI=1S/C19H14FN3OS/c1-24-17-4-2-3-16(9-17)22-11-14(10-21)19-23-18(12-25-19)13-5-7-15(20)8-6-13/h2-9,11-12,22H,1H3/b14-11-
InChIKeyBQYRKXWVYVYNPT-KAMYIIQDSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile (CID 7087855) is (Z)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile is COc1cccc(N/C=C(/C#N)c2nc(-c3ccc(F)cc3)cs2)c1.
What is the InChIKey of (Z)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile?
The InChIKey is BQYRKXWVYVYNPT-KAMYIIQDSA-N. The full InChI is InChI=1S/C19H14FN3OS/c1-24-17-4-2-3-16(9-17)22-11-14(10-21)19-23-18(12-25-19)13-5-7-15(20)8-6-13/h2-9,11-12,22H,1H3/b14-11-.
What are the key properties of (Z)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile?
(Z)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)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 (Z)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile is sourced from PubChem (CID 7087855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).