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

C20H17Cl2NO3S3 — CID 11420355

IUPAC6-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)/C(=C/c2cc(-c3cc(Cl)ccc3Cl)cs2)SC1=S
InChIInChI=1S/C20H17Cl2NO3S3/c21-13-5-6-16(22)15(9-13)12-8-14(28-11-12)10-17-19(26)23(20(27)29-17)7-3-1-2-4-18(24)25/h5-6,8-11H,1-4,7H2,(H,24,25)/b17-10-
InChIKeySYAWGNGMLWTDHS-YVLHZVERSA-N
MW486.47 g/mol
LogP6.57
Rot. Bonds8

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

6-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 11420355) has the molecular formula C20H17Cl2NO3S3 and a molecular weight of 486.47 g/mol. Its IUPAC name is 6-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
PubChem CID11420355
Molecular FormulaC20H17Cl2NO3S3
Molecular Weight486.47 g/mol
Exact Mass484.97
IUPAC Name6-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)/C(=C/c2cc(-c3cc(Cl)ccc3Cl)cs2)SC1=S
InChIInChI=1S/C20H17Cl2NO3S3/c21-13-5-6-16(22)15(9-13)12-8-14(28-11-12)10-17-19(26)23(20(27)29-17)7-3-1-2-4-18(24)25/h5-6,8-11H,1-4,7H2,(H,24,25)/b17-10-
InChIKeySYAWGNGMLWTDHS-YVLHZVERSA-N
XLogP6.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.47
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 58642323
6-[5-[[4-[2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 85425756
6-[4-oxo-2-sulfanylidene-5-[[4-(3,4,5-trifluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid
CID 72980901
4-[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1351934
11-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514994
6-[5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 72748436
6-[5-[[4-[3-(aminomethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 73085256
4-[3-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid
CID 58643597
6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoic acid
CID 2861318
4-[3-[(5Z)-5-[[4-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid
CID 58644345
4-[3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid
CID 58644536
4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 58644565

Frequently Asked Questions

What is the IUPAC name of 6-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The IUPAC name of 6-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 11420355) is 6-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.
What is the SMILES notation for 6-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The canonical SMILES for 6-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)/C(=C/c2cc(-c3cc(Cl)ccc3Cl)cs2)SC1=S.
What is the InChIKey of 6-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The InChIKey is SYAWGNGMLWTDHS-YVLHZVERSA-N. The full InChI is InChI=1S/C20H17Cl2NO3S3/c21-13-5-6-16(22)15(9-13)12-8-14(28-11-12)10-17-19(26)23(20(27)29-17)7-3-1-2-4-18(24)25/h5-6,8-11H,1-4,7H2,(H,24,25)/b17-10-.
What are the key properties of 6-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
6-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 486.47 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 11420355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).