2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[4-chloro-2-(3,4,5-trimethoxybenzoyl)anilino]prop-2-enenitrile

C31H21BrClN3O6S — CID 3394364

About 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[4-chloro-2-(3,4,5-trimethoxybenzoyl)anilino]prop-2-enenitrile

2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[4-chloro-2-(3,4,5-trimethoxybenzoyl)anilino]prop-2-enenitrile (PubChem CID 3394364) has the molecular formula C31H21BrClN3O6S and a molecular weight of 678.95 g/mol. Its IUPAC name is 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[4-chloro-2-(3,4,5-trimethoxybenzoyl)anilino]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[4-chloro-2-(3,4,5-trimethoxybenzoyl)anilino]prop-2-enenitrile
• PubChem CID: 3394364
• Molecular Formula: C31H21BrClN3O6S
• Molecular Weight: 678.95 g/mol
• Exact Mass: 677.00
• IUPAC Name: 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[4-chloro-2-(3,4,5-trimethoxybenzoyl)anilino]prop-2-enenitrile
• SMILES: COc1cc(C(=O)c2cc(Cl)ccc2NC=C(C#N)c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc(OC)c1OC
• InChI: InChI=1S/C31H21BrClN3O6S/c1-39-26-10-17(11-27(40-2)29(26)41-3)28(37)21-12-20(33)5-6-23(21)35-14-18(13-34)30-36-24(15-43-30)22-9-16-8-19(32)4-7-25(16)42-31(22)38/h4-12,14-15,35H,1-3H3
• InChIKey: NWOCRXAWIPUCFD-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 123.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.95
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', '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-[4-chloro-2-(3,4,5-trimethoxybenzoyl)anilino]prop-2-enenitrile?

The IUPAC name of 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[4-chloro-2-(3,4,5-trimethoxybenzoyl)anilino]prop-2-enenitrile (CID 3394364) is 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[4-chloro-2-(3,4,5-trimethoxybenzoyl)anilino]prop-2-enenitrile.

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

The canonical SMILES for 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[4-chloro-2-(3,4,5-trimethoxybenzoyl)anilino]prop-2-enenitrile is COc1cc(C(=O)c2cc(Cl)ccc2NC=C(C#N)c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc(OC)c1OC.

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

The InChIKey is NWOCRXAWIPUCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BrClN3O6S/c1-39-26-10-17(11-27(40-2)29(26)41-3)28(37)21-12-20(33)5-6-23(21)35-14-18(13-34)30-36-24(15-43-30)22-9-16-8-19(32)4-7-25(16)42-31(22)38/h4-12,14-15,35H,1-3H3.

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

2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[4-chloro-2-(3,4,5-trimethoxybenzoyl)anilino]prop-2-enenitrile has a molecular weight of 678.95 g/mol, XLogP of 7.57, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-[4-chloro-2-(3,4,5-trimethoxybenzoyl)anilino]prop-2-enenitrile is sourced from PubChem (CID 3394364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).