3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H19ClN2O4S3 — CID 4758159

IUPAC3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=C2SC(=S)N(CC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)C2=O)cc1OC
InChIInChI=1S/C26H19ClN2O4S3/c1-32-19-9-7-15(11-20(19)33-2)12-23-25(31)28(26(34)36-23)14-24(30)29-17-5-3-4-6-21(17)35-22-10-8-16(27)13-18(22)29/h3-13H,14H2,1-2H3
InChIKeyKTCATCWLKZDYDG-UHFFFAOYSA-N
MW555.10 g/mol
LogP6.39
Rot. Bonds5

About 3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4758159) has the molecular formula C26H19ClN2O4S3 and a molecular weight of 555.10 g/mol. Its IUPAC name is 3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4758159
Molecular FormulaC26H19ClN2O4S3
Molecular Weight555.10 g/mol
Exact Mass554.02
IUPAC Name3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=C2SC(=S)N(CC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)C2=O)cc1OC
InChIInChI=1S/C26H19ClN2O4S3/c1-32-19-9-7-15(11-20(19)33-2)12-23-25(31)28(26(34)36-23)14-24(30)29-17-5-3-4-6-21(17)35-22-10-8-16(27)13-18(22)29/h3-13H,14H2,1-2H3
InChIKeyKTCATCWLKZDYDG-UHFFFAOYSA-N
XLogP6.39
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.10
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one 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

5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4306293
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2769999
(5Z)-5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2270544
(5E)-5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2270543
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
2-[5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2852831
2-[(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1404789
2-[(5E)-5-[(4-benzoyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18773913
N-(4-chlorophenyl)-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4758202
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 4758008
(2S)-2-[4-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 2178520

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4758159) is 3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(C=C2SC(=S)N(CC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)C2=O)cc1OC.
What is the InChIKey of 3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KTCATCWLKZDYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O4S3/c1-32-19-9-7-15(11-20(19)33-2)12-23-25(31)28(26(34)36-23)14-24(30)29-17-5-3-4-6-21(17)35-22-10-8-16(27)13-18(22)29/h3-13H,14H2,1-2H3.
What are the key properties of 3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 555.10 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4758159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).