3-[(5Z)-5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C16H15N3O3S3 — CID 9334190

IUPAC3-[(5Z)-5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCc1cc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)c(C)n1-c1nccs1
InChIInChI=1S/C16H15N3O3S3/c1-9-7-11(10(2)19(9)15-17-4-6-24-15)8-12-14(22)18(16(23)25-12)5-3-13(20)21/h4,6-8H,3,5H2,1-2H3,(H,20,21)/b12-8-
InChIKeyFDOKCBPWQZOYLK-WQLSENKSSA-N
MW393.52 g/mol
LogP3.23
Rot. Bonds5

About 3-[(5Z)-5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 9334190) has the molecular formula C16H15N3O3S3 and a molecular weight of 393.52 g/mol. Its IUPAC name is 3-[(5Z)-5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID9334190
Molecular FormulaC16H15N3O3S3
Molecular Weight393.52 g/mol
Exact Mass393.03
IUPAC Name3-[(5Z)-5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCc1cc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)c(C)n1-c1nccs1
InChIInChI=1S/C16H15N3O3S3/c1-9-7-11(10(2)19(9)15-17-4-6-24-15)8-12-14(22)18(16(23)25-12)5-3-13(20)21/h4,6-8H,3,5H2,1-2H3,(H,20,21)/b12-8-
InChIKeyFDOKCBPWQZOYLK-WQLSENKSSA-N
XLogP3.23
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[(5Z)-5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 9334202
6-[(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2312282
3-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1373031
2-[5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2916945
3-[5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2920102
2-[5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4609845
2-[(5E)-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 21230794
2-[(5Z)-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 17297435
6-[(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 2312293
2-[5-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2939433
3-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
CID 3754750
2-[(5E)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6524972

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5Z)-5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 9334190) is 3-[(5Z)-5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z)-5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5Z)-5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is Cc1cc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)c(C)n1-c1nccs1.
What is the InChIKey of 3-[(5Z)-5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is FDOKCBPWQZOYLK-WQLSENKSSA-N. The full InChI is InChI=1S/C16H15N3O3S3/c1-9-7-11(10(2)19(9)15-17-4-6-24-15)8-12-14(22)18(16(23)25-12)5-3-13(20)21/h4,6-8H,3,5H2,1-2H3,(H,20,21)/b12-8-.
What are the key properties of 3-[(5Z)-5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5Z)-5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 393.52 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 9334190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).