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

C24H18BrN3O5S — CID 1383129

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

(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyanilino)prop-2-enenitrile (PubChem CID 1383129) has the molecular formula C24H18BrN3O5S and a molecular weight of 540.40 g/mol. Its IUPAC name is (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyanilino)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyanilino)prop-2-enenitrile
• PubChem CID: 1383129
• Molecular Formula: C24H18BrN3O5S
• Molecular Weight: 540.40 g/mol
• Exact Mass: 539.02
• IUPAC Name: (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyanilino)prop-2-enenitrile
• SMILES: COc1cc(N/C=C(\C#N)c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc(OC)c1OC
• InChI: InChI=1S/C24H18BrN3O5S/c1-30-20-8-16(9-21(31-2)22(20)32-3)27-11-14(10-26)23-28-18(12-34-23)17-7-13-6-15(25)4-5-19(13)33-24(17)29/h4-9,11-12,27H,1-3H3/b14-11+
• InChIKey: ZWMMLLSUGJFKRC-SDNWHVSQSA-N
• XLogP: 5.68
• TPSA: 106.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.40
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyanilino)prop-2-enenitrile?

The IUPAC name of (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyanilino)prop-2-enenitrile (CID 1383129) is (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyanilino)prop-2-enenitrile.

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

The canonical SMILES for (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyanilino)prop-2-enenitrile is COc1cc(N/C=C(\C#N)c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc(OC)c1OC.

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

The InChIKey is ZWMMLLSUGJFKRC-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H18BrN3O5S/c1-30-20-8-16(9-21(31-2)22(20)32-3)27-11-14(10-26)23-28-18(12-34-23)17-7-13-6-15(25)4-5-19(13)33-24(17)29/h4-9,11-12,27H,1-3H3/b14-11+.

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

(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyanilino)prop-2-enenitrile has a molecular weight of 540.40 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(3,4,5-trimethoxyanilino)prop-2-enenitrile is sourced from PubChem (CID 1383129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).