2-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid

C14H10Cl2N2O4S2 — CID 16629347

IUPAC2-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CN1C(=O)/C(=C/c2cccc(Cl)c2Cl)SC1=S
InChIInChI=1S/C14H10Cl2N2O4S2/c15-8-3-1-2-7(12(8)16)4-9-13(22)18(14(23)24-9)6-10(19)17-5-11(20)21/h1-4H,5-6H2,(H,17,19)(H,20,21)/b9-4-
InChIKeyGJRMILGCZNREBZ-WTKPLQERSA-N
MW405.28 g/mol
LogP2.40
Rot. Bonds5

About 2-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid

2-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid (PubChem CID 16629347) has the molecular formula C14H10Cl2N2O4S2 and a molecular weight of 405.28 g/mol. Its IUPAC name is 2-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
PubChem CID16629347
Molecular FormulaC14H10Cl2N2O4S2
Molecular Weight405.28 g/mol
Exact Mass403.95
IUPAC Name2-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CN1C(=O)/C(=C/c2cccc(Cl)c2Cl)SC1=S
InChIInChI=1S/C14H10Cl2N2O4S2/c15-8-3-1-2-7(12(8)16)4-9-13(22)18(14(23)24-9)6-10(19)17-5-11(20)21/h1-4H,5-6H2,(H,17,19)(H,20,21)/b9-4-
InChIKeyGJRMILGCZNREBZ-WTKPLQERSA-N
XLogP2.40
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2854137
2-[[2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16629352
4-[4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid
CID 16630544
6-[4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
CID 16630513
2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide
CID 16629306
(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2262951
2-[[2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16629348
2-[[2-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16629345
2-[[2-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16632277
(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17470474
2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
CID 4899159
2-[[2-[(5Z)-5-[(2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16632286

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid (CID 16629347) is 2-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid is O=C(O)CNC(=O)CN1C(=O)/C(=C/c2cccc(Cl)c2Cl)SC1=S.
What is the InChIKey of 2-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid?
The InChIKey is GJRMILGCZNREBZ-WTKPLQERSA-N. The full InChI is InChI=1S/C14H10Cl2N2O4S2/c15-8-3-1-2-7(12(8)16)4-9-13(22)18(14(23)24-9)6-10(19)17-5-11(20)21/h1-4H,5-6H2,(H,17,19)(H,20,21)/b9-4-.
What are the key properties of 2-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid?
2-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid has a molecular weight of 405.28 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 16629347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).