2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-1,3-thiazol-2-ylmethylideneamino]benzamide

C21H13Cl5N4O2S — CID 138546041

About 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-1,3-thiazol-2-ylmethylideneamino]benzamide

2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-1,3-thiazol-2-ylmethylideneamino]benzamide (PubChem CID 138546041) has the molecular formula C21H13Cl5N4O2S and a molecular weight of 562.69 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-1,3-thiazol-2-ylmethylideneamino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-1,3-thiazol-2-ylmethylideneamino]benzamide
• PubChem CID: 138546041
• Molecular Formula: C21H13Cl5N4O2S
• Molecular Weight: 562.69 g/mol
• Exact Mass: 559.92
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-1,3-thiazol-2-ylmethylideneamino]benzamide
• SMILES: O=C(N/N=C/c1nccs1)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C21H13Cl5N4O2S/c22-11-5-10(6-12(23)7-11)17-18(21(17,25)26)20(32)29-13-1-2-15(24)14(8-13)19(31)30-28-9-16-27-3-4-33-16/h1-9,17-18H,(H,29,32)(H,30,31)/b28-9+
• InChIKey: XBNVMKUVQAVVSR-HIUVJMHLSA-N
• XLogP: 6.39
• TPSA: 83.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-1,3-thiazol-2-ylmethylideneamino]benzamide?

The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-1,3-thiazol-2-ylmethylideneamino]benzamide (CID 138546041) is 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-1,3-thiazol-2-ylmethylideneamino]benzamide.

What is the SMILES notation for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-1,3-thiazol-2-ylmethylideneamino]benzamide?

The canonical SMILES for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-1,3-thiazol-2-ylmethylideneamino]benzamide is O=C(N/N=C/c1nccs1)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-1,3-thiazol-2-ylmethylideneamino]benzamide?

The InChIKey is XBNVMKUVQAVVSR-HIUVJMHLSA-N. The full InChI is InChI=1S/C21H13Cl5N4O2S/c22-11-5-10(6-12(23)7-11)17-18(21(17,25)26)20(32)29-13-1-2-15(24)14(8-13)19(31)30-28-9-16-27-3-4-33-16/h1-9,17-18H,(H,29,32)(H,30,31)/b28-9+.

What are the key properties of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-1,3-thiazol-2-ylmethylideneamino]benzamide?

2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-1,3-thiazol-2-ylmethylideneamino]benzamide has a molecular weight of 562.69 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-1,3-thiazol-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 138546041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).