4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C31H22Br2ClN5O3S — CID 126257307

About 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126257307) has the molecular formula C31H22Br2ClN5O3S and a molecular weight of 739.88 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126257307
• Molecular Formula: C31H22Br2ClN5O3S
• Molecular Weight: 739.88 g/mol
• Exact Mass: 736.95
• IUPAC Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• SMILES: O=C(COc1c(Br)cc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc1Br)Nc1ccccc1Cl
• InChI: InChI=1S/C31H22Br2ClN5O3S/c32-23-14-19(15-24(33)29(23)42-17-28(40)37-26-9-5-4-8-25(26)34)16-35-39-30(41)21-12-10-20(11-13-21)27-18-43-31(38-27)36-22-6-2-1-3-7-22/h1-16,18H,17H2,(H,36,38)(H,37,40)(H,39,41)/b35-16+
• InChIKey: OPPPOKJPZPOSLM-QNVXDBMFSA-N
• XLogP: 8.51
• TPSA: 104.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.88
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	3
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-[(E)-[3,5-dibromo-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126257307) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is O=C(COc1c(Br)cc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc1Br)Nc1ccccc1Cl.

What is the InChIKey of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The InChIKey is OPPPOKJPZPOSLM-QNVXDBMFSA-N. The full InChI is InChI=1S/C31H22Br2ClN5O3S/c32-23-14-19(15-24(33)29(23)42-17-28(40)37-26-9-5-4-8-25(26)34)16-35-39-30(41)21-12-10-20(11-13-21)27-18-43-31(38-27)36-22-6-2-1-3-7-22/h1-16,18H,17H2,(H,36,38)(H,37,40)(H,39,41)/b35-16+.

What are the key properties of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 739.88 g/mol, XLogP of 8.51, 10 rotatable bonds, 3 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-[(E)-[3,5-dibromo-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126257307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).