6-[4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid

C20H24N2O5S2 — CID 16630500

IUPAC6-[4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CCCN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S
InChIInChI=1S/C20H24N2O5S2/c23-15-9-7-14(8-10-15)13-16-19(27)22(20(28)29-16)12-4-5-17(24)21-11-3-1-2-6-18(25)26/h7-10,13,23H,1-6,11-12H2,(H,21,24)(H,25,26)/b16-13-
InChIKeyIRATZBNMWCCUIX-SSZFMOIBSA-N
MW436.56 g/mol
LogP3.13
Rot. Bonds11

About 6-[4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid

6-[4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid (PubChem CID 16630500) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 6-[4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
PubChem CID16630500
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC Name6-[4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CCCN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S
InChIInChI=1S/C20H24N2O5S2/c23-15-9-7-14(8-10-15)13-16-19(27)22(20(28)29-16)12-4-5-17(24)21-11-3-1-2-6-18(25)26/h7-10,13,23H,1-6,11-12H2,(H,21,24)(H,25,26)/b16-13-
InChIKeyIRATZBNMWCCUIX-SSZFMOIBSA-N
XLogP3.13
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
CID 16630517
6-[6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]hexanoic acid
CID 16631110
6-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
CID 4763067
11-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]undecanoic acid
CID 4763068
4-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid
CID 6207466
6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-butylhexanamide
CID 6383337
6-[4-[(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
CID 16630522
N-(4-hydroxyphenyl)-4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630298
6-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
CID 16630529
6-[4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
CID 16630513
6-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 16629931
2-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid
CID 16630444

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid?
The IUPAC name of 6-[4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid (CID 16630500) is 6-[4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid.
What is the SMILES notation for 6-[4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid?
The canonical SMILES for 6-[4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid is O=C(O)CCCCCNC(=O)CCCN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S.
What is the InChIKey of 6-[4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid?
The InChIKey is IRATZBNMWCCUIX-SSZFMOIBSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c23-15-9-7-14(8-10-15)13-16-19(27)22(20(28)29-16)12-4-5-17(24)21-11-3-1-2-6-18(25)26/h7-10,13,23H,1-6,11-12H2,(H,21,24)(H,25,26)/b16-13-.
What are the key properties of 6-[4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid?
6-[4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid has a molecular weight of 436.56 g/mol, XLogP of 3.13, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid is sourced from PubChem (CID 16630500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).