2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide

C22H16Cl5N3O2S — CID 122621463

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

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide (PubChem CID 122621463) has the molecular formula C22H16Cl5N3O2S and a molecular weight of 563.72 g/mol. Its IUPAC name is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
• PubChem CID: 122621463
• Molecular Formula: C22H16Cl5N3O2S
• Molecular Weight: 563.72 g/mol
• Exact Mass: 560.94
• IUPAC Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
• SMILES: O=C(NCCc1nccs1)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C22H16Cl5N3O2S/c23-12-7-11(8-13(24)9-12)18-19(22(18,26)27)21(32)30-14-1-2-16(25)15(10-14)20(31)29-4-3-17-28-5-6-33-17/h1-2,5-10,18-19H,3-4H2,(H,29,31)(H,30,32)/t18-,19+/m0/s1
• InChIKey: ZWHBTQBUKOATLC-RBUKOAKNSA-N
• XLogP: 6.60
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	6.60
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-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?

The IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide (CID 122621463) is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide.

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

The canonical SMILES for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide is O=C(NCCc1nccs1)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-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?

The InChIKey is ZWHBTQBUKOATLC-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H16Cl5N3O2S/c23-12-7-11(8-13(24)9-12)18-19(22(18,26)27)21(32)30-14-1-2-16(25)15(10-14)20(31)29-4-3-17-28-5-6-33-17/h1-2,5-10,18-19H,3-4H2,(H,29,31)(H,30,32)/t18-,19+/m0/s1.

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

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide has a molecular weight of 563.72 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 122621463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).