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

C26H16Cl5N3O2S — CID 122617475

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

2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide (PubChem CID 122617475) has the molecular formula C26H16Cl5N3O2S and a molecular weight of 611.77 g/mol. Its IUPAC name is 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
• PubChem CID: 122617475
• Molecular Formula: C26H16Cl5N3O2S
• Molecular Weight: 611.77 g/mol
• Exact Mass: 608.94
• IUPAC Name: 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
• SMILES: O=C(Nc1ccc(-c2nccs2)cc1)c1cc(NC(=O)[C@@H]2[C@@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C26H16Cl5N3O2S/c27-15-9-14(10-16(28)11-15)21-22(26(21,30)31)24(36)34-18-5-6-20(29)19(12-18)23(35)33-17-3-1-13(2-4-17)25-32-7-8-37-25/h1-12,21-22H,(H,33,35)(H,34,36)/t21-,22+/m1/s1
• InChIKey: STQIIGIGCREIKE-YADHBBJMSA-N
• XLogP: 8.55
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	8.55
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-(1,3-thiazol-2-yl)phenyl]benzamide?

The IUPAC name of 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide (CID 122617475) is 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide.

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

The canonical SMILES for 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide is O=C(Nc1ccc(-c2nccs2)cc1)c1cc(NC(=O)[C@@H]2[C@@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

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

The InChIKey is STQIIGIGCREIKE-YADHBBJMSA-N. The full InChI is InChI=1S/C26H16Cl5N3O2S/c27-15-9-14(10-16(28)11-15)21-22(26(21,30)31)24(36)34-18-5-6-20(29)19(12-18)23(35)33-17-3-1-13(2-4-17)25-32-7-8-37-25/h1-12,21-22H,(H,33,35)(H,34,36)/t21-,22+/m1/s1.

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

2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide has a molecular weight of 611.77 g/mol, XLogP of 8.55, 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-(1,3-thiazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 122617475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).