4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide

C31H24Br2N4O3S — CID 126041010

About 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide (PubChem CID 126041010) has the molecular formula C31H24Br2N4O3S and a molecular weight of 692.43 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide
• PubChem CID: 126041010
• Molecular Formula: C31H24Br2N4O3S
• Molecular Weight: 692.43 g/mol
• Exact Mass: 689.99
• IUPAC Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide
• SMILES: COc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc(Br)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C31H24Br2N4O3S/c1-39-28-16-21(15-26(33)29(28)40-18-20-7-13-24(32)14-8-20)17-34-37-30(38)23-11-9-22(10-12-23)27-19-41-31(36-27)35-25-5-3-2-4-6-25/h2-17,19H,18H2,1H3,(H,35,36)(H,37,38)/b34-17-
• InChIKey: HXOPREILCPAPAC-DLCNMLRHSA-N
• XLogP: 8.43
• TPSA: 84.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.43
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide?

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide (CID 126041010) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide?

The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide is COc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc(Br)c1OCc1ccc(Br)cc1.

What is the InChIKey of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide?

The InChIKey is HXOPREILCPAPAC-DLCNMLRHSA-N. The full InChI is InChI=1S/C31H24Br2N4O3S/c1-39-28-16-21(15-26(33)29(28)40-18-20-7-13-24(32)14-8-20)17-34-37-30(38)23-11-9-22(10-12-23)27-19-41-31(36-27)35-25-5-3-2-4-6-25/h2-17,19H,18H2,1H3,(H,35,36)(H,37,38)/b34-17-.

What are the key properties of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide?

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 692.43 g/mol, XLogP of 8.43, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 126041010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).