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

C20H14N4O4S — CID 4577653

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

2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-methyl-4-nitroanilino)prop-2-enenitrile (PubChem CID 4577653) has the molecular formula C20H14N4O4S and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-methyl-4-nitroanilino)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-methyl-4-nitroanilino)prop-2-enenitrile
• PubChem CID: 4577653
• Molecular Formula: C20H14N4O4S
• Molecular Weight: 406.42 g/mol
• Exact Mass: 406.07
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-methyl-4-nitroanilino)prop-2-enenitrile
• SMILES: Cc1cc([N+](=O)[O-])ccc1NC=C(C#N)c1nc(-c2ccc3c(c2)OCO3)cs1
• InChI: InChI=1S/C20H14N4O4S/c1-12-6-15(24(25)26)3-4-16(12)22-9-14(8-21)20-23-17(10-29-20)13-2-5-18-19(7-13)28-11-27-18/h2-7,9-10,22H,11H2,1H3
• InChIKey: KYHRRVQYOMFIOX-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 110.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.42
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-methyl-4-nitroanilino)prop-2-enenitrile (CID 4577653) is 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-methyl-4-nitroanilino)prop-2-enenitrile.

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

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-methyl-4-nitroanilino)prop-2-enenitrile is Cc1cc([N+](=O)[O-])ccc1NC=C(C#N)c1nc(-c2ccc3c(c2)OCO3)cs1.

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

The InChIKey is KYHRRVQYOMFIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4S/c1-12-6-15(24(25)26)3-4-16(12)22-9-14(8-21)20-23-17(10-29-20)13-2-5-18-19(7-13)28-11-27-18/h2-7,9-10,22H,11H2,1H3.

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

2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-methyl-4-nitroanilino)prop-2-enenitrile has a molecular weight of 406.42 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-methyl-4-nitroanilino)prop-2-enenitrile is sourced from PubChem (CID 4577653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).