2-chloro-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide

C24H23Cl2N3O5S2 — CID 4858650

IUPAC2-chloro-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NCCN1C(=O)SC(=Cc2ccccc2Cl)C1=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C24H23Cl2N3O5S2/c25-19-7-3-2-6-16(19)14-21-23(31)29(24(32)35-21)13-10-27-22(30)18-15-17(8-9-20(18)26)36(33,34)28-11-4-1-5-12-28/h2-3,6-9,14-15H,1,4-5,10-13H2,(H,27,30)
InChIKeyLWLSRPFAIBVLGU-UHFFFAOYSA-N
MW568.50 g/mol
LogP4.63
Rot. Bonds7

About 2-chloro-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide

2-chloro-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 4858650) has the molecular formula C24H23Cl2N3O5S2 and a molecular weight of 568.50 g/mol. Its IUPAC name is 2-chloro-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide
PubChem CID4858650
Molecular FormulaC24H23Cl2N3O5S2
Molecular Weight568.50 g/mol
Exact Mass567.05
IUPAC Name2-chloro-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NCCN1C(=O)SC(=Cc2ccccc2Cl)C1=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C24H23Cl2N3O5S2/c25-19-7-3-2-6-16(19)14-21-23(31)29(24(32)35-21)13-10-27-22(30)18-15-17(8-9-20(18)26)36(33,34)28-11-4-1-5-12-28/h2-3,6-9,14-15H,1,4-5,10-13H2,(H,27,30)
InChIKeyLWLSRPFAIBVLGU-UHFFFAOYSA-N
XLogP4.63
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 98401304
N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 4844563
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6149358
N-(2-benzamidoethyl)-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide
CID 24660007
2-chloro-N-(2-phenylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26534993
5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide
CID 28590823
5-(azepan-1-ylsulfonyl)-2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 46387509
N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide
CID 2574729
2-chloro-N-(3-hydroxypropyl)-5-piperidin-1-ylsulfonylbenzamide
CID 78795839
N-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylsulfonylbenzamide
CID 26205544
5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide
CID 28590824
5-(azepan-1-ylsulfonyl)-2-chloro-N-(2-methoxyethyl)benzamide
CID 46387480

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide (CID 4858650) is 2-chloro-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide is O=C(NCCN1C(=O)SC(=Cc2ccccc2Cl)C1=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is LWLSRPFAIBVLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O5S2/c25-19-7-3-2-6-16(19)14-21-23(31)29(24(32)35-21)13-10-27-22(30)18-15-17(8-9-20(18)26)36(33,34)28-11-4-1-5-12-28/h2-3,6-9,14-15H,1,4-5,10-13H2,(H,27,30).
What are the key properties of 2-chloro-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide?
2-chloro-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 568.50 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4858650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).