2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide

C27H18Cl5N3O2S — CID 122617699

About 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide

2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 122617699) has the molecular formula C27H18Cl5N3O2S and a molecular weight of 625.79 g/mol. Its IUPAC name is 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 122617699
• Molecular Formula: C27H18Cl5N3O2S
• Molecular Weight: 625.79 g/mol
• Exact Mass: 622.96
• IUPAC Name: 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
• SMILES: Cc1ccc(-c2csc(NC(=O)c3cc(NC(=O)[C@@H]4[C@@H](c5cc(Cl)cc(Cl)c5)C4(Cl)Cl)ccc3Cl)n2)cc1
• InChI: InChI=1S/C27H18Cl5N3O2S/c1-13-2-4-14(5-3-13)21-12-38-26(34-21)35-24(36)19-11-18(6-7-20(19)30)33-25(37)23-22(27(23,31)32)15-8-16(28)10-17(29)9-15/h2-12,22-23H,1H3,(H,33,37)(H,34,35,36)/t22-,23+/m1/s1
• InChIKey: NOXJPDKIBRLYRF-PKTZIBPZSA-N
• XLogP: 8.86
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide (CID 122617699) is 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide is Cc1ccc(-c2csc(NC(=O)c3cc(NC(=O)[C@@H]4[C@@H](c5cc(Cl)cc(Cl)c5)C4(Cl)Cl)ccc3Cl)n2)cc1.

What is the InChIKey of 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide?

The InChIKey is NOXJPDKIBRLYRF-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H18Cl5N3O2S/c1-13-2-4-14(5-3-13)21-12-38-26(34-21)35-24(36)19-11-18(6-7-20(19)30)33-25(37)23-22(27(23,31)32)15-8-16(28)10-17(29)9-15/h2-12,22-23H,1H3,(H,33,37)(H,34,35,36)/t22-,23+/m1/s1.

What are the key properties of 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide?

2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 625.79 g/mol, XLogP of 8.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 122617699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).