3-(3-butoxyanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

C25H20N4O5S — CID 3313742

About 3-(3-butoxyanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-(3-butoxyanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3313742) has the molecular formula C25H20N4O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is 3-(3-butoxyanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(3-butoxyanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 3313742
• Molecular Formula: C25H20N4O5S
• Molecular Weight: 488.53 g/mol
• Exact Mass: 488.12
• IUPAC Name: 3-(3-butoxyanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: CCCCOc1cccc(NC=C(C#N)c2nc(-c3cc4cc([N+](=O)[O-])ccc4oc3=O)cs2)c1
• InChI: InChI=1S/C25H20N4O5S/c1-2-3-9-33-20-6-4-5-18(12-20)27-14-17(13-26)24-28-22(15-35-24)21-11-16-10-19(29(31)32)7-8-23(16)34-25(21)30/h4-8,10-12,14-15,27H,2-3,9H2,1H3
• InChIKey: JLMBOWDCIYPDLV-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 131.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.53
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-butoxyanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-(3-butoxyanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3313742) is 3-(3-butoxyanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for 3-(3-butoxyanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for 3-(3-butoxyanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is CCCCOc1cccc(NC=C(C#N)c2nc(-c3cc4cc([N+](=O)[O-])ccc4oc3=O)cs2)c1.

What is the InChIKey of 3-(3-butoxyanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is JLMBOWDCIYPDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5S/c1-2-3-9-33-20-6-4-5-18(12-20)27-14-17(13-26)24-28-22(15-35-24)21-11-16-10-19(29(31)32)7-8-23(16)34-25(21)30/h4-8,10-12,14-15,27H,2-3,9H2,1H3.

What are the key properties of 3-(3-butoxyanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

3-(3-butoxyanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 488.53 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-butoxyanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3313742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).