(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloroanilino)prop-2-enenitrile

C19H12ClN3O2S — CID 171977361

About (Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloroanilino)prop-2-enenitrile

(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloroanilino)prop-2-enenitrile (PubChem CID 171977361) has the molecular formula C19H12ClN3O2S and a molecular weight of 381.84 g/mol. Its IUPAC name is (Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloroanilino)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloroanilino)prop-2-enenitrile
• PubChem CID: 171977361
• Molecular Formula: C19H12ClN3O2S
• Molecular Weight: 381.84 g/mol
• Exact Mass: 381.03
• IUPAC Name: (Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloroanilino)prop-2-enenitrile
• SMILES: N#C/C(=C/Nc1ccc(Cl)cc1)c1nc(-c2ccc3c(c2)OCO3)cs1
• InChI: InChI=1S/C19H12ClN3O2S/c20-14-2-4-15(5-3-14)22-9-13(8-21)19-23-16(10-26-19)12-1-6-17-18(7-12)25-11-24-17/h1-7,9-10,22H,11H2/b13-9-
• InChIKey: AJVWPZKXLHIGDZ-LCYFTJDESA-N
• XLogP: 5.17
• TPSA: 67.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.84
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloroanilino)prop-2-enenitrile?

The IUPAC name of (Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloroanilino)prop-2-enenitrile (CID 171977361) is (Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloroanilino)prop-2-enenitrile.

What is the SMILES notation for (Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloroanilino)prop-2-enenitrile?

The canonical SMILES for (Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloroanilino)prop-2-enenitrile is N#C/C(=C/Nc1ccc(Cl)cc1)c1nc(-c2ccc3c(c2)OCO3)cs1.

What is the InChIKey of (Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloroanilino)prop-2-enenitrile?

The InChIKey is AJVWPZKXLHIGDZ-LCYFTJDESA-N. The full InChI is InChI=1S/C19H12ClN3O2S/c20-14-2-4-15(5-3-14)22-9-13(8-21)19-23-16(10-26-19)12-1-6-17-18(7-12)25-11-24-17/h1-7,9-10,22H,11H2/b13-9-.

What are the key properties of (Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloroanilino)prop-2-enenitrile?

(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloroanilino)prop-2-enenitrile has a molecular weight of 381.84 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloroanilino)prop-2-enenitrile is sourced from PubChem (CID 171977361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).