6-[(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

C22H23N2O3S2- — CID 2312293

IUPAC6-[(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
SMILESCc1cc(/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C22H24N2O3S2/c1-15-13-17(16(2)24(15)18-9-5-3-6-10-18)14-19-21(27)23(22(28)29-19)12-8-4-7-11-20(25)26/h3,5-6,9-10,13-14H,4,7-8,11-12H2,1-2H3,(H,25,26)/p-1/b19-14-
InChIKeyWELSZEIUODNEBT-RGEXLXHISA-M
MW427.57 g/mol
LogP3.61
Rot. Bonds8

About 6-[(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

6-[(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (PubChem CID 2312293) has the molecular formula C22H23N2O3S2- and a molecular weight of 427.57 g/mol. Its IUPAC name is 6-[(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

Molecular Properties

Compound Name6-[(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
PubChem CID2312293
Molecular FormulaC22H23N2O3S2-
Molecular Weight427.57 g/mol
Exact Mass427.12
IUPAC Name6-[(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
SMILESCc1cc(/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C22H24N2O3S2/c1-15-13-17(16(2)24(15)18-9-5-3-6-10-18)14-19-21(27)23(22(28)29-19)12-8-4-7-11-20(25)26/h3,5-6,9-10,13-14H,4,7-8,11-12H2,1-2H3,(H,25,26)/p-1/b19-14-
InChIKeyWELSZEIUODNEBT-RGEXLXHISA-M
XLogP3.61
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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-[(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-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 9334202
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 3468293
2-[5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4609845
5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2927500
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
(5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871451
4-[3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 6035223
(5E)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872088
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
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

Frequently Asked Questions

What is the IUPAC name of 6-[(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
The IUPAC name of 6-[(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (CID 2312293) is 6-[(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.
What is the SMILES notation for 6-[(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
The canonical SMILES for 6-[(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is Cc1cc(/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)c(C)n1-c1ccccc1.
What is the InChIKey of 6-[(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
The InChIKey is WELSZEIUODNEBT-RGEXLXHISA-M. The full InChI is InChI=1S/C22H24N2O3S2/c1-15-13-17(16(2)24(15)18-9-5-3-6-10-18)14-19-21(27)23(22(28)29-19)12-8-4-7-11-20(25)26/h3,5-6,9-10,13-14H,4,7-8,11-12H2,1-2H3,(H,25,26)/p-1/b19-14-.
What are the key properties of 6-[(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
6-[(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate has a molecular weight of 427.57 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is sourced from PubChem (CID 2312293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).