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

C25H20BrN3O3S — CID 3839476

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

2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-butoxyanilino)prop-2-enenitrile (PubChem CID 3839476) has the molecular formula C25H20BrN3O3S and a molecular weight of 522.42 g/mol. Its IUPAC name is 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-butoxyanilino)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-butoxyanilino)prop-2-enenitrile
• PubChem CID: 3839476
• Molecular Formula: C25H20BrN3O3S
• Molecular Weight: 522.42 g/mol
• Exact Mass: 521.04
• IUPAC Name: 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-butoxyanilino)prop-2-enenitrile
• SMILES: CCCCOc1cccc(NC=C(C#N)c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)c1
• InChI: InChI=1S/C25H20BrN3O3S/c1-2-3-9-31-20-6-4-5-19(12-20)28-14-17(13-27)24-29-22(15-33-24)21-11-16-10-18(26)7-8-23(16)32-25(21)30/h4-8,10-12,14-15,28H,2-3,9H2,1H3
• InChIKey: XIFCPPKPGKHOTB-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 88.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.42
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-butoxyanilino)prop-2-enenitrile (CID 3839476) is 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-butoxyanilino)prop-2-enenitrile.

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

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

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

The InChIKey is XIFCPPKPGKHOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O3S/c1-2-3-9-31-20-6-4-5-19(12-20)28-14-17(13-27)24-29-22(15-33-24)21-11-16-10-18(26)7-8-23(16)32-25(21)30/h4-8,10-12,14-15,28H,2-3,9H2,1H3.

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

2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-butoxyanilino)prop-2-enenitrile has a molecular weight of 522.42 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-butoxyanilino)prop-2-enenitrile is sourced from PubChem (CID 3839476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).