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

C38H26Cl2N4O4S6 — CID 4756386

IUPAC3-[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
SMILESO=C1C(=C2SC(=S)N(CCCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)C2=O)SC(=S)N1CCCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C38H26Cl2N4O4S6/c39-21-13-15-29-25(19-21)43(23-7-1-3-9-27(23)51-29)31(45)11-5-17-41-35(47)33(53-37(41)49)34-36(48)42(38(50)54-34)18-6-12-32(46)44-24-8-2-4-10-28(24)52-30-16-14-22(40)20-26(30)44/h1-4,7-10,13-16,19-20H,5-6,11-12,17-18H2
InChIKeyZQZLOTCCNZELDM-UHFFFAOYSA-N
MW865.96 g/mol
LogP10.44
Rot. Bonds8

About 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

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 (PubChem CID 4756386) has the molecular formula C38H26Cl2N4O4S6 and a molecular weight of 865.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID4756386
Molecular FormulaC38H26Cl2N4O4S6
Molecular Weight865.96 g/mol
Exact Mass863.97
IUPAC Name3-[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
SMILESO=C1C(=C2SC(=S)N(CCCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)C2=O)SC(=S)N1CCCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C38H26Cl2N4O4S6/c39-21-13-15-29-25(19-21)43(23-7-1-3-9-27(23)51-29)31(45)11-5-17-41-35(47)33(53-37(41)49)34-36(48)42(38(50)54-34)18-6-12-32(46)44-24-8-2-4-10-28(24)52-30-16-14-22(40)20-26(30)44/h1-4,7-10,13-16,19-20H,5-6,11-12,17-18H2
InChIKeyZQZLOTCCNZELDM-UHFFFAOYSA-N
XLogP10.44
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.96
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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
3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3571178
5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4306293
3-amino-1-(2-chlorophenothiazin-10-yl)propan-1-one;hydrochloride
CID 24747135
5-[(4-methylphenyl)methylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5221372
(5Z)-3-(4-oxo-4-phenothiazin-10-ylbutyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6204715
(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
1-(2-chlorophenothiazin-10-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 121238698
(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
5-[(2-chlorophenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3409846
3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4758159

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C(=C2SC(=S)N(CCCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)C2=O)SC(=S)N1CCCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 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?
The InChIKey is ZQZLOTCCNZELDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26Cl2N4O4S6/c39-21-13-15-29-25(19-21)43(23-7-1-3-9-27(23)51-29)31(45)11-5-17-41-35(47)33(53-37(41)49)34-36(48)42(38(50)54-34)18-6-12-32(46)44-24-8-2-4-10-28(24)52-30-16-14-22(40)20-26(30)44/h1-4,7-10,13-16,19-20H,5-6,11-12,17-18H2.
What are the key properties of 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?
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 has a molecular weight of 865.96 g/mol, XLogP of 10.44, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4756386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).