3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

C22H13BrN2O4S — CID 3721451

About 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3721451) has the molecular formula C22H13BrN2O4S and a molecular weight of 481.33 g/mol. Its IUPAC name is 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 3721451
• Molecular Formula: C22H13BrN2O4S
• Molecular Weight: 481.33 g/mol
• Exact Mass: 479.98
• IUPAC Name: 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: COc1cc(C=C(C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc(Br)c1O
• InChI: InChI=1S/C22H13BrN2O4S/c1-28-19-8-12(7-16(23)20(19)26)6-14(10-24)21-25-17(11-30-21)15-9-13-4-2-3-5-18(13)29-22(15)27/h2-9,11,26H,1H3
• InChIKey: PSQDOIOLKBZKNA-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 96.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.33
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3721451) is 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1cc(C=C(C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc(Br)c1O.

What is the InChIKey of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is PSQDOIOLKBZKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrN2O4S/c1-28-19-8-12(7-16(23)20(19)26)6-14(10-24)21-25-17(11-30-21)15-9-13-4-2-3-5-18(13)29-22(15)27/h2-9,11,26H,1H3.

What are the key properties of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 481.33 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3721451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).