(5Z)-3-(2,5-dihydroxy-1-phenylpyrrol-3-yl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H16N2O3S2 — CID 91898020

IUPAC(5Z)-3-(2,5-dihydroxy-1-phenylpyrrol-3-yl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/C=C/c2ccccc2)SC(=S)N1c1cc(O)n(-c2ccccc2)c1O
InChIInChI=1S/C22H16N2O3S2/c25-19-14-17(20(26)23(19)16-11-5-2-6-12-16)24-21(27)18(29-22(24)28)13-7-10-15-8-3-1-4-9-15/h1-14,25-26H/b10-7+,18-13-
InChIKeyCHTMQAICUCJQEE-DQBOXZGESA-N
MW420.52 g/mol
LogP4.85
Rot. Bonds4

About (5Z)-3-(2,5-dihydroxy-1-phenylpyrrol-3-yl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2,5-dihydroxy-1-phenylpyrrol-3-yl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 91898020) has the molecular formula C22H16N2O3S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is (5Z)-3-(2,5-dihydroxy-1-phenylpyrrol-3-yl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(2,5-dihydroxy-1-phenylpyrrol-3-yl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID91898020
Molecular FormulaC22H16N2O3S2
Molecular Weight420.52 g/mol
Exact Mass420.06
IUPAC Name(5Z)-3-(2,5-dihydroxy-1-phenylpyrrol-3-yl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/C=C/c2ccccc2)SC(=S)N1c1cc(O)n(-c2ccccc2)c1O
InChIInChI=1S/C22H16N2O3S2/c25-19-14-17(20(26)23(19)16-11-5-2-6-12-16)24-21(27)18(29-22(24)28)13-7-10-15-8-3-1-4-9-15/h1-14,25-26H/b10-7+,18-13-
InChIKeyCHTMQAICUCJQEE-DQBOXZGESA-N
XLogP4.85
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.85
H-Bond Donors ≤ 52
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'}

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Related Compounds

(5E)-3-(3-hydroxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2046336
5-cinnamylidene-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1329065
5-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzene-1,3-dicarboxylic acid
CID 4760584
5-cinnamylidene-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2924095
2-hydroxy-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6531959
(5E)-3-(4-fluorophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1202270
(5E)-5-[(E)-3-(3-bromophenyl)prop-2-enylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870484
4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 2046278
5-cinnamylidene-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498452
2-methyl-5-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6206745
(5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335426
5-cinnamylidene-3-[6-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4629427

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2,5-dihydroxy-1-phenylpyrrol-3-yl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(2,5-dihydroxy-1-phenylpyrrol-3-yl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 91898020) is (5Z)-3-(2,5-dihydroxy-1-phenylpyrrol-3-yl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(2,5-dihydroxy-1-phenylpyrrol-3-yl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(2,5-dihydroxy-1-phenylpyrrol-3-yl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/C=C/c2ccccc2)SC(=S)N1c1cc(O)n(-c2ccccc2)c1O.
What is the InChIKey of (5Z)-3-(2,5-dihydroxy-1-phenylpyrrol-3-yl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CHTMQAICUCJQEE-DQBOXZGESA-N. The full InChI is InChI=1S/C22H16N2O3S2/c25-19-14-17(20(26)23(19)16-11-5-2-6-12-16)24-21(27)18(29-22(24)28)13-7-10-15-8-3-1-4-9-15/h1-14,25-26H/b10-7+,18-13-.
What are the key properties of (5Z)-3-(2,5-dihydroxy-1-phenylpyrrol-3-yl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(2,5-dihydroxy-1-phenylpyrrol-3-yl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 420.52 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2,5-dihydroxy-1-phenylpyrrol-3-yl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 91898020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).