2-[(5Z)-5-[[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid

C23H20ClN3O9S3 — CID 16628927

IUPAC2-[(5Z)-5-[[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
SMILESNS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2/C=C2\SC(=S)N(C(CCC(=O)O)C(=O)O)C2=O)cc1
InChIInChI=1S/C23H20ClN3O9S3/c24-13-1-7-17(36-11-19(28)26-14-2-4-15(5-3-14)39(25,34)35)12(9-13)10-18-21(31)27(23(37)38-18)16(22(32)33)6-8-20(29)30/h1-5,7,9-10,16H,6,8,11H2,(H,26,28)(H,29,30)(H,32,33)(H2,25,34,35)/b18-10-
InChIKeyJCLBCNKJJUJRTO-ZDLGFXPLSA-N
MW614.08 g/mol
LogP2.52
Rot. Bonds11

About 2-[(5Z)-5-[[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid

2-[(5Z)-5-[[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid (PubChem CID 16628927) has the molecular formula C23H20ClN3O9S3 and a molecular weight of 614.08 g/mol. Its IUPAC name is 2-[(5Z)-5-[[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
PubChem CID16628927
Molecular FormulaC23H20ClN3O9S3
Molecular Weight614.08 g/mol
Exact Mass613.01
IUPAC Name2-[(5Z)-5-[[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
SMILESNS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2/C=C2\SC(=S)N(C(CCC(=O)O)C(=O)O)C2=O)cc1
InChIInChI=1S/C23H20ClN3O9S3/c24-13-1-7-17(36-11-19(28)26-14-2-4-15(5-3-14)39(25,34)35)12(9-13)10-18-21(31)27(23(37)38-18)16(22(32)33)6-8-20(29)30/h1-5,7,9-10,16H,6,8,11H2,(H,26,28)(H,29,30)(H,32,33)(H2,25,34,35)/b18-10-
InChIKeyJCLBCNKJJUJRTO-ZDLGFXPLSA-N
XLogP2.52
TPSA193.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.08
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 16628929
2-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 132585504
2-[4-chloro-2-[(Z)-[2-imino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 16633421
6-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 16628841
2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 135772844
2-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 45136493
2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 16634128
2-[4-chloro-2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 10497582
2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 71833734
3-[(5Z)-5-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 16628799
2-[2-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126358234
2-(4-chloro-2-pyrrolidin-1-ylsulfonylphenoxy)-N-(4-sulfamoylphenyl)acetamide
CID 92647738

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
The IUPAC name of 2-[(5Z)-5-[[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid (CID 16628927) is 2-[(5Z)-5-[[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid.
What is the SMILES notation for 2-[(5Z)-5-[[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
The canonical SMILES for 2-[(5Z)-5-[[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid is NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2/C=C2\SC(=S)N(C(CCC(=O)O)C(=O)O)C2=O)cc1.
What is the InChIKey of 2-[(5Z)-5-[[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
The InChIKey is JCLBCNKJJUJRTO-ZDLGFXPLSA-N. The full InChI is InChI=1S/C23H20ClN3O9S3/c24-13-1-7-17(36-11-19(28)26-14-2-4-15(5-3-14)39(25,34)35)12(9-13)10-18-21(31)27(23(37)38-18)16(22(32)33)6-8-20(29)30/h1-5,7,9-10,16H,6,8,11H2,(H,26,28)(H,29,30)(H,32,33)(H2,25,34,35)/b18-10-.
What are the key properties of 2-[(5Z)-5-[[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
2-[(5Z)-5-[[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid has a molecular weight of 614.08 g/mol, XLogP of 2.52, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid is sourced from PubChem (CID 16628927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).