3-(4-nitroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

C21H12N4O4S — CID 3777909

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

3-(4-nitroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3777909) has the molecular formula C21H12N4O4S and a molecular weight of 416.42 g/mol. Its IUPAC name is 3-(4-nitroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(4-nitroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 3777909
• Molecular Formula: C21H12N4O4S
• Molecular Weight: 416.42 g/mol
• Exact Mass: 416.06
• IUPAC Name: 3-(4-nitroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#CC(=CNc1ccc([N+](=O)[O-])cc1)c1nc(-c2cc3ccccc3oc2=O)cs1
• InChI: InChI=1S/C21H12N4O4S/c22-10-14(11-23-15-5-7-16(8-6-15)25(27)28)20-24-18(12-30-20)17-9-13-3-1-2-4-19(13)29-21(17)26/h1-9,11-12,23H
• InChIKey: VTBDEIMMLPSWSX-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 122.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.42
LogP ≤ 5	4.80
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': 'cumarine', '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 3-(4-nitroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-(4-nitroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3777909) is 3-(4-nitroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for 3-(4-nitroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#CC(=CNc1ccc([N+](=O)[O-])cc1)c1nc(-c2cc3ccccc3oc2=O)cs1.

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

The InChIKey is VTBDEIMMLPSWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4O4S/c22-10-14(11-23-15-5-7-16(8-6-15)25(27)28)20-24-18(12-30-20)17-9-13-3-1-2-4-19(13)29-21(17)26/h1-9,11-12,23H.

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

3-(4-nitroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 416.42 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-nitroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3777909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).