(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile

C19H13ClFN3S — CID 6000411

IUPAC(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile
SMILESCc1ccc(F)cc1N/C=C(\C#N)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C19H13ClFN3S/c1-12-2-7-16(21)8-17(12)23-10-14(9-22)19-24-18(11-25-19)13-3-5-15(20)6-4-13/h2-8,10-11,23H,1H3/b14-10+
InChIKeyMREADXQWDZSYCV-GXDHUFHOSA-N
MW369.85 g/mol
LogP5.89
Rot. Bonds4

About (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile

(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile (PubChem CID 6000411) has the molecular formula C19H13ClFN3S and a molecular weight of 369.85 g/mol. Its IUPAC name is (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile
PubChem CID6000411
Molecular FormulaC19H13ClFN3S
Molecular Weight369.85 g/mol
Exact Mass369.05
IUPAC Name(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile
SMILESCc1ccc(F)cc1N/C=C(\C#N)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C19H13ClFN3S/c1-12-2-7-16(21)8-17(12)23-10-14(9-22)19-24-18(11-25-19)13-3-5-15(20)6-4-13/h2-8,10-11,23H,1H3/b14-10+
InChIKeyMREADXQWDZSYCV-GXDHUFHOSA-N
XLogP5.89
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.85
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile (CID 6000411) is (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile is Cc1ccc(F)cc1N/C=C(\C#N)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile?
The InChIKey is MREADXQWDZSYCV-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H13ClFN3S/c1-12-2-7-16(21)8-17(12)23-10-14(9-22)19-24-18(11-25-19)13-3-5-15(20)6-4-13/h2-8,10-11,23H,1H3/b14-10+.
What are the key properties of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile?
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile has a molecular weight of 369.85 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile is sourced from PubChem (CID 6000411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).