4-[(5Z)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

C20H19N2O3S2- — CID 9188145

IUPAC4-[(5Z)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCc1cc(/C=C2\SC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(C)n1C(C)C
InChIInChI=1S/C20H20N2O3S2/c1-11(2)21-12(3)9-15(13(21)4)10-17-18(23)22(20(26)27-17)16-7-5-14(6-8-16)19(24)25/h5-11H,1-4H3,(H,24,25)/p-1/b17-10-
InChIKeyMCHXTDQYYASPKP-YVLHZVERSA-M
MW399.52 g/mol
LogP3.46
Rot. Bonds4

About 4-[(5Z)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

4-[(5Z)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (PubChem CID 9188145) has the molecular formula C20H19N2O3S2- and a molecular weight of 399.52 g/mol. Its IUPAC name is 4-[(5Z)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

Compound Name4-[(5Z)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
PubChem CID9188145
Molecular FormulaC20H19N2O3S2-
Molecular Weight399.52 g/mol
Exact Mass399.08
IUPAC Name4-[(5Z)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCc1cc(/C=C2\SC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(C)n1C(C)C
InChIInChI=1S/C20H20N2O3S2/c1-11(2)21-12(3)9-15(13(21)4)10-17-18(23)22(20(26)27-17)16-7-5-14(6-8-16)19(24)25/h5-11H,1-4H3,(H,24,25)/p-1/b17-10-
InChIKeyMCHXTDQYYASPKP-YVLHZVERSA-M
XLogP3.46
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-propan-2-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate 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

(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124659288
4-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 5081193
(5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871487
(5Z)-3-(4-acetylphenyl)-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6135988
3-[(5E)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 7318027
(5E)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872087
(5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871603
3-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 6997309
4-[(5Z)-5-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 9247409
(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650363
3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 2023109
3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate
CID 4133388

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The IUPAC name of 4-[(5Z)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (CID 9188145) is 4-[(5Z)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.
What is the SMILES notation for 4-[(5Z)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The canonical SMILES for 4-[(5Z)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is Cc1cc(/C=C2\SC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(C)n1C(C)C.
What is the InChIKey of 4-[(5Z)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The InChIKey is MCHXTDQYYASPKP-YVLHZVERSA-M. The full InChI is InChI=1S/C20H20N2O3S2/c1-11(2)21-12(3)9-15(13(21)4)10-17-18(23)22(20(26)27-17)16-7-5-14(6-8-16)19(24)25/h5-11H,1-4H3,(H,24,25)/p-1/b17-10-.
What are the key properties of 4-[(5Z)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
4-[(5Z)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 399.52 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 9188145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).