2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carbonyl]piperazin-2-yl]-1-pyrrolidin-1-ylethanone

C27H26ClN5O5S3 — CID 139831564

About 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carbonyl]piperazin-2-yl]-1-pyrrolidin-1-ylethanone

2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carbonyl]piperazin-2-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 139831564) has the molecular formula C27H26ClN5O5S3 and a molecular weight of 632.19 g/mol. Its IUPAC name is 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carbonyl]piperazin-2-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carbonyl]piperazin-2-yl]-1-pyrrolidin-1-ylethanone
• PubChem CID: 139831564
• Molecular Formula: C27H26ClN5O5S3
• Molecular Weight: 632.19 g/mol
• Exact Mass: 631.08
• IUPAC Name: 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carbonyl]piperazin-2-yl]-1-pyrrolidin-1-ylethanone
• SMILES: O=C(CC1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1C(=O)c1ncc(-c2cc[n+]([O-])cc2)s1)N1CCCC1
• InChI: InChI=1S/C27H26ClN5O5S3/c28-20-4-3-19-13-25(39-22(19)14-20)41(37,38)32-11-12-33(21(17-32)15-24(34)30-7-1-2-8-30)27(35)26-29-16-23(40-26)18-5-9-31(36)10-6-18/h3-6,9-10,13-14,16,21H,1-2,7-8,11-12,15,17H2
• InChIKey: HYQMTYXIXDHXLZ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 117.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.19
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carbonyl]piperazin-2-yl]-1-pyrrolidin-1-ylethanone?

The IUPAC name of 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carbonyl]piperazin-2-yl]-1-pyrrolidin-1-ylethanone (CID 139831564) is 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carbonyl]piperazin-2-yl]-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carbonyl]piperazin-2-yl]-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carbonyl]piperazin-2-yl]-1-pyrrolidin-1-ylethanone is O=C(CC1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1C(=O)c1ncc(-c2cc[n+]([O-])cc2)s1)N1CCCC1.

What is the InChIKey of 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carbonyl]piperazin-2-yl]-1-pyrrolidin-1-ylethanone?

The InChIKey is HYQMTYXIXDHXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O5S3/c28-20-4-3-19-13-25(39-22(19)14-20)41(37,38)32-11-12-33(21(17-32)15-24(34)30-7-1-2-8-30)27(35)26-29-16-23(40-26)18-5-9-31(36)10-6-18/h3-6,9-10,13-14,16,21H,1-2,7-8,11-12,15,17H2.

What are the key properties of 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carbonyl]piperazin-2-yl]-1-pyrrolidin-1-ylethanone?

2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carbonyl]piperazin-2-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 632.19 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carbonyl]piperazin-2-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 139831564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).