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

C27H21ClN2O2S3 — CID 3571178

IUPAC3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C=C2SC(=S)N(CCCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)C2=O)cc1
InChIInChI=1S/C27H21ClN2O2S3/c1-17-8-10-18(11-9-17)15-24-26(32)29(27(33)35-24)14-4-7-25(31)30-20-5-2-3-6-22(20)34-23-13-12-19(28)16-21(23)30/h2-3,5-6,8-13,15-16H,4,7,14H2,1H3
InChIKeyPRVYZDZPLMNMKE-UHFFFAOYSA-N
MW537.13 g/mol
LogP7.46
Rot. Bonds5

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

3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3571178) has the molecular formula C27H21ClN2O2S3 and a molecular weight of 537.13 g/mol. Its IUPAC name is 3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3571178
Molecular FormulaC27H21ClN2O2S3
Molecular Weight537.13 g/mol
Exact Mass536.05
IUPAC Name3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C=C2SC(=S)N(CCCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)C2=O)cc1
InChIInChI=1S/C27H21ClN2O2S3/c1-17-8-10-18(11-9-17)15-24-26(32)29(27(33)35-24)14-4-7-25(31)30-20-5-2-3-6-22(20)34-23-13-12-19(28)16-21(23)30/h2-3,5-6,8-13,15-16H,4,7,14H2,1H3
InChIKeyPRVYZDZPLMNMKE-UHFFFAOYSA-N
XLogP7.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.13
LogP ≤ 57.46
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

5-benzylidene-3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4757406
5-[(4-methylphenyl)methylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5221372
3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-5-[3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4756386
5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4306293
N-(5-chloro-2-hydroxyphenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1346127
3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4758159
N-(2-chlorophenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1343996
(5E)-5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2270543
(5Z)-5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2270544
(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
4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)butanamide
CID 16630115
(5Z)-3-(4-oxo-4-phenothiazin-10-ylbutyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6204715

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3571178) is 3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C=C2SC(=S)N(CCCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)C2=O)cc1.
What is the InChIKey of 3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PRVYZDZPLMNMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O2S3/c1-17-8-10-18(11-9-17)15-24-26(32)29(27(33)35-24)14-4-7-25(31)30-20-5-2-3-6-22(20)34-23-13-12-19(28)16-21(23)30/h2-3,5-6,8-13,15-16H,4,7,14H2,1H3.
What are the key properties of 3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 537.13 g/mol, XLogP of 7.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3571178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).