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

C17H16N3O3S3- — CID 9334202

IUPAC4-[(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
SMILESCc1cc(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)c(C)n1-c1nccs1
InChIInChI=1S/C17H17N3O3S3/c1-10-8-12(11(2)20(10)16-18-5-7-25-16)9-13-15(23)19(17(24)26-13)6-3-4-14(21)22/h5,7-9H,3-4,6H2,1-2H3,(H,21,22)/p-1/b13-9-
InChIKeyHFLHBNHROFYRIZ-LCYFTJDESA-M
MW406.53 g/mol
LogP2.28
Rot. Bonds6

About 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

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 (PubChem CID 9334202) has the molecular formula C17H16N3O3S3- and a molecular weight of 406.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID9334202
Molecular FormulaC17H16N3O3S3-
Molecular Weight406.53 g/mol
Exact Mass406.04
IUPAC Name4-[(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
SMILESCc1cc(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)c(C)n1-c1nccs1
InChIInChI=1S/C17H17N3O3S3/c1-10-8-12(11(2)20(10)16-18-5-7-25-16)9-13-15(23)19(17(24)26-13)6-3-4-14(21)22/h5,7-9H,3-4,6H2,1-2H3,(H,21,22)/p-1/b13-9-
InChIKeyHFLHBNHROFYRIZ-LCYFTJDESA-M
XLogP2.28
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
6-[(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 2312293
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
4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 1346778
4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate
CID 7912388
4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 7656580
4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 16630604
6-[5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 4523857
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
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 3468293
5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2927500
3-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6973580

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)c(C)n1-c1nccs1.
What is the InChIKey of 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?
The InChIKey is HFLHBNHROFYRIZ-LCYFTJDESA-M. The full InChI is InChI=1S/C17H17N3O3S3/c1-10-8-12(11(2)20(10)16-18-5-7-25-16)9-13-15(23)19(17(24)26-13)6-3-4-14(21)22/h5,7-9H,3-4,6H2,1-2H3,(H,21,22)/p-1/b13-9-.
What are the key properties of 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?
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 has a molecular weight of 406.53 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 9334202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).