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

C19H14ClN3OS — CID 1034530

IUPAC(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
SMILESCOc1cccc(N/C=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)c1
InChIInChI=1S/C19H14ClN3OS/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+
InChIKeyJCLYMMJEKHLNDI-SDNWHVSQSA-N
MW367.86 g/mol
LogP5.45
Rot. Bonds5

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

(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile (PubChem CID 1034530) has the molecular formula C19H14ClN3OS and a molecular weight of 367.86 g/mol. Its IUPAC name is (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
PubChem CID1034530
Molecular FormulaC19H14ClN3OS
Molecular Weight367.86 g/mol
Exact Mass367.05
IUPAC Name(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
SMILESCOc1cccc(N/C=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)c1
InChIInChI=1S/C19H14ClN3OS/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+
InChIKeyJCLYMMJEKHLNDI-SDNWHVSQSA-N
XLogP5.45
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.86
LogP ≤ 55.45
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 (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile (CID 1034530) is (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile is COc1cccc(N/C=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)c1.
What is the InChIKey of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile?
The InChIKey is JCLYMMJEKHLNDI-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H14ClN3OS/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 (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile?
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile has a molecular weight of 367.86 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile is sourced from PubChem (CID 1034530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).