N-[(Z)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide

C32H25BrClN5O3S — CID 126268118

About N-[(Z)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide

N-[(Z)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide (PubChem CID 126268118) has the molecular formula C32H25BrClN5O3S and a molecular weight of 675.01 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 126268118
• Molecular Formula: C32H25BrClN5O3S
• Molecular Weight: 675.01 g/mol
• Exact Mass: 673.06
• IUPAC Name: N-[(Z)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide
• SMILES: Cc1ccccc1NC(=O)COc1ccc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1Br
• InChI: InChI=1S/C32H25BrClN5O3S/c1-20-4-2-3-5-27(20)37-30(40)18-42-29-15-6-21(16-26(29)33)17-35-39-31(41)23-9-7-22(8-10-23)28-19-43-32(38-28)36-25-13-11-24(34)12-14-25/h2-17,19H,18H2,1H3,(H,36,38)(H,37,40)(H,39,41)/b35-17-
• InChIKey: GGCMMDNAWRJVLO-QMRORBIVSA-N
• XLogP: 8.06
• 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	675.01
LogP ≤ 5	8.06
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 N-[(Z)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[(Z)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide (CID 126268118) is N-[(Z)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide.

What is the SMILES notation for N-[(Z)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide?

The canonical SMILES for N-[(Z)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide is Cc1ccccc1NC(=O)COc1ccc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1Br.

What is the InChIKey of N-[(Z)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide?

The InChIKey is GGCMMDNAWRJVLO-QMRORBIVSA-N. The full InChI is InChI=1S/C32H25BrClN5O3S/c1-20-4-2-3-5-27(20)37-30(40)18-42-29-15-6-21(16-26(29)33)17-35-39-31(41)23-9-7-22(8-10-23)28-19-43-32(38-28)36-25-13-11-24(34)12-14-25/h2-17,19H,18H2,1H3,(H,36,38)(H,37,40)(H,39,41)/b35-17-.

What are the key properties of N-[(Z)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide?

N-[(Z)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide has a molecular weight of 675.01 g/mol, XLogP of 8.06, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 126268118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).