2-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid

C16H15ClN2O4S2 — CID 16630444

IUPAC2-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid
SMILESO=C(O)CNC(=O)CCCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
InChIInChI=1S/C16H15ClN2O4S2/c17-11-5-3-10(4-6-11)8-12-15(23)19(16(24)25-12)7-1-2-13(20)18-9-14(21)22/h3-6,8H,1-2,7,9H2,(H,18,20)(H,21,22)/b12-8-
InChIKeyGPTWGWRBCMLWIE-WQLSENKSSA-N
MW398.89 g/mol
LogP2.52
Rot. Bonds7

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

2-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid (PubChem CID 16630444) has the molecular formula C16H15ClN2O4S2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid.

Molecular Properties

Compound Name2-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid
PubChem CID16630444
Molecular FormulaC16H15ClN2O4S2
Molecular Weight398.89 g/mol
Exact Mass398.02
IUPAC Name2-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid
SMILESO=C(O)CNC(=O)CCCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
InChIInChI=1S/C16H15ClN2O4S2/c17-11-5-3-10(4-6-11)8-12-15(23)19(16(24)25-12)7-1-2-13(20)18-9-14(21)22/h3-6,8H,1-2,7,9H2,(H,18,20)(H,21,22)/b12-8-
InChIKeyGPTWGWRBCMLWIE-WQLSENKSSA-N
XLogP2.52
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 52.52
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-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 6207430
3-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201121
2-[3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 16629888
2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 7657528
2-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 4763098
4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide
CID 16630302
6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 2769863
4-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 4893381
(5E)-5-[(4-chlorophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2129794
6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)hexanamide
CID 6203983
6-[4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
CID 16630500
6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)hexanamide
CID 6204007

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid?
The IUPAC name of 2-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid (CID 16630444) is 2-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid.
What is the SMILES notation for 2-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid?
The canonical SMILES for 2-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid is O=C(O)CNC(=O)CCCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S.
What is the InChIKey of 2-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid?
The InChIKey is GPTWGWRBCMLWIE-WQLSENKSSA-N. The full InChI is InChI=1S/C16H15ClN2O4S2/c17-11-5-3-10(4-6-11)8-12-15(23)19(16(24)25-12)7-1-2-13(20)18-9-14(21)22/h3-6,8H,1-2,7,9H2,(H,18,20)(H,21,22)/b12-8-.
What are the key properties of 2-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid?
2-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid has a molecular weight of 398.89 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid is sourced from PubChem (CID 16630444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).