(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(naphthalen-2-ylamino)prop-2-enenitrile

C23H15N3O2S — CID 1352322

About (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(naphthalen-2-ylamino)prop-2-enenitrile

(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(naphthalen-2-ylamino)prop-2-enenitrile (PubChem CID 1352322) has the molecular formula C23H15N3O2S and a molecular weight of 397.46 g/mol. Its IUPAC name is (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(naphthalen-2-ylamino)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(naphthalen-2-ylamino)prop-2-enenitrile
• PubChem CID: 1352322
• Molecular Formula: C23H15N3O2S
• Molecular Weight: 397.46 g/mol
• Exact Mass: 397.09
• IUPAC Name: (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(naphthalen-2-ylamino)prop-2-enenitrile
• SMILES: N#C/C(=C\Nc1ccc2ccccc2c1)c1nc(-c2ccc3c(c2)OCO3)cs1
• InChI: InChI=1S/C23H15N3O2S/c24-11-18(12-25-19-7-5-15-3-1-2-4-16(15)9-19)23-26-20(13-29-23)17-6-8-21-22(10-17)28-14-27-21/h1-10,12-13,25H,14H2/b18-12+
• InChIKey: TWIZBYYZHIECNT-LDADJPATSA-N
• XLogP: 5.67
• TPSA: 67.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.46
LogP ≤ 5	5.67
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 (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(naphthalen-2-ylamino)prop-2-enenitrile?

The IUPAC name of (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(naphthalen-2-ylamino)prop-2-enenitrile (CID 1352322) is (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(naphthalen-2-ylamino)prop-2-enenitrile.

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

The canonical SMILES for (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(naphthalen-2-ylamino)prop-2-enenitrile is N#C/C(=C\Nc1ccc2ccccc2c1)c1nc(-c2ccc3c(c2)OCO3)cs1.

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

The InChIKey is TWIZBYYZHIECNT-LDADJPATSA-N. The full InChI is InChI=1S/C23H15N3O2S/c24-11-18(12-25-19-7-5-15-3-1-2-4-16(15)9-19)23-26-20(13-29-23)17-6-8-21-22(10-17)28-14-27-21/h1-10,12-13,25H,14H2/b18-12+.

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

(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(naphthalen-2-ylamino)prop-2-enenitrile has a molecular weight of 397.46 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(naphthalen-2-ylamino)prop-2-enenitrile is sourced from PubChem (CID 1352322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).