(5Z)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C20H15ClN2OS2 — CID 96882328

IUPAC(5Z)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)SC1=S
InChIInChI=1S/C20H15ClN2OS2/c1-22-19(24)18(26-20(22)25)10-14-12-23(17-9-5-3-7-15(14)17)11-13-6-2-4-8-16(13)21/h2-10,12H,11H2,1H3/b18-10-
InChIKeyJWCKIDBGPIRDJU-ZDLGFXPLSA-N
MW398.94 g/mol
LogP5.17
Rot. Bonds3

About (5Z)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 96882328) has the molecular formula C20H15ClN2OS2 and a molecular weight of 398.94 g/mol. Its IUPAC name is (5Z)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID96882328
Molecular FormulaC20H15ClN2OS2
Molecular Weight398.94 g/mol
Exact Mass398.03
IUPAC Name(5Z)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)SC1=S
InChIInChI=1S/C20H15ClN2OS2/c1-22-19(24)18(26-20(22)25)10-14-12-23(17-9-5-3-7-15(14)17)11-13-6-2-4-8-16(13)21/h2-10,12H,11H2,1H3/b18-10-
InChIKeyJWCKIDBGPIRDJU-ZDLGFXPLSA-N
XLogP5.17
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.94
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872069
(5E)-3-methyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1250058
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334744
(5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873417
(5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6372897
methyl 2-[5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4001088
(5Z)-3-(2,4-dichlorophenyl)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335698
(5E)-3-tert-butyl-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872338
(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665485
(5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873222
3-benzyl-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3820907
(5E)-5-[(2-chlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2203940

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 96882328) is (5Z)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)SC1=S.
What is the InChIKey of (5Z)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JWCKIDBGPIRDJU-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H15ClN2OS2/c1-22-19(24)18(26-20(22)25)10-14-12-23(17-9-5-3-7-15(14)17)11-13-6-2-4-8-16(13)21/h2-10,12H,11H2,1H3/b18-10-.
What are the key properties of (5Z)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 398.94 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 96882328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).