(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile

C26H14BrN3O5S — CID 6196986

About (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile

(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 6196986) has the molecular formula C26H14BrN3O5S and a molecular weight of 560.39 g/mol. Its IUPAC name is (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile
• PubChem CID: 6196986
• Molecular Formula: C26H14BrN3O5S
• Molecular Weight: 560.39 g/mol
• Exact Mass: 558.98
• IUPAC Name: (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile
• SMILES: Cc1ccc(-c2ccc(/C=C(\C#N)c3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H14BrN3O5S/c1-14-2-5-19(22(8-14)30(32)33)24-7-4-18(34-24)10-16(12-28)25-29-21(13-36-25)20-11-15-9-17(27)3-6-23(15)35-26(20)31/h2-11,13H,1H3/b16-10+
• InChIKey: OYMBVSUGRZTVBC-MHWRWJLKSA-N
• XLogP: 7.22
• TPSA: 123.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.39
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
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 (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile (CID 6196986) is (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile?

The canonical SMILES for (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile is Cc1ccc(-c2ccc(/C=C(\C#N)c3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)o2)c([N+](=O)[O-])c1.

What is the InChIKey of (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile?

The InChIKey is OYMBVSUGRZTVBC-MHWRWJLKSA-N. The full InChI is InChI=1S/C26H14BrN3O5S/c1-14-2-5-19(22(8-14)30(32)33)24-7-4-18(34-24)10-16(12-28)25-29-21(13-36-25)20-11-15-9-17(27)3-6-23(15)35-26(20)31/h2-11,13H,1H3/b16-10+.

What are the key properties of (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile?

(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 560.39 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 6196986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).