5-[(4-methylphenyl)methylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C27H22N2O2S3 — CID 5221372

IUPAC5-[(4-methylphenyl)methylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C=C2SC(=S)N(CCCC(=O)N3c4ccccc4Sc4ccccc43)C2=O)cc1
InChIInChI=1S/C27H22N2O2S3/c1-18-12-14-19(15-13-18)17-24-26(31)28(27(32)34-24)16-6-11-25(30)29-20-7-2-4-9-22(20)33-23-10-5-3-8-21(23)29/h2-5,7-10,12-15,17H,6,11,16H2,1H3
InChIKeyNLCHEDZWHVHOPW-UHFFFAOYSA-N
MW502.69 g/mol
LogP6.81
Rot. Bonds5

About 5-[(4-methylphenyl)methylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(4-methylphenyl)methylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5221372) has the molecular formula C27H22N2O2S3 and a molecular weight of 502.69 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-methylphenyl)methylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5221372
Molecular FormulaC27H22N2O2S3
Molecular Weight502.69 g/mol
Exact Mass502.08
IUPAC Name5-[(4-methylphenyl)methylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C=C2SC(=S)N(CCCC(=O)N3c4ccccc4Sc4ccccc43)C2=O)cc1
InChIInChI=1S/C27H22N2O2S3/c1-18-12-14-19(15-13-18)17-24-26(31)28(27(32)34-24)16-6-11-25(30)29-20-7-2-4-9-22(20)33-23-10-5-3-8-21(23)29/h2-5,7-10,12-15,17H,6,11,16H2,1H3
InChIKeyNLCHEDZWHVHOPW-UHFFFAOYSA-N
XLogP6.81
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3571178
5-benzylidene-3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4757406
(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531700
(5Z)-3-(4-oxo-4-phenothiazin-10-ylbutyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6204715
N-(2-chlorophenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1343996
3-[4-(azepan-1-yl)-4-oxobutyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4762435
N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630151
6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
CID 4758922
5-[(4-methylphenyl)methylidene]-3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3718724
N'-[6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide
CID 6203420
5-[(2-chlorophenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3409846
N-(4-methylphenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203334

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-methylphenyl)methylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5221372) is 5-[(4-methylphenyl)methylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-methylphenyl)methylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-methylphenyl)methylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C=C2SC(=S)N(CCCC(=O)N3c4ccccc4Sc4ccccc43)C2=O)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NLCHEDZWHVHOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O2S3/c1-18-12-14-19(15-13-18)17-24-26(31)28(27(32)34-24)16-6-11-25(30)29-20-7-2-4-9-22(20)33-23-10-5-3-8-21(23)29/h2-5,7-10,12-15,17H,6,11,16H2,1H3.
What are the key properties of 5-[(4-methylphenyl)methylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(4-methylphenyl)methylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 502.69 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5221372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).