(5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(1,2-dimethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H17ClN2O2S2 — CID 126335877

IUPAC(5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(1,2-dimethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C/c3c(C)n(C)c4ccccc34)SC2=S)cc1Cl
InChIInChI=1S/C21H17ClN2O2S2/c1-12-15(14-6-4-5-7-17(14)23(12)2)11-19-20(25)24(21(27)28-19)13-8-9-18(26-3)16(22)10-13/h4-11H,1-3H3/b19-11-
InChIKeyHMXKQQVEOKBRHK-ODLFYWEKSA-N
MW428.97 g/mol
LogP5.55
Rot. Bonds3

About (5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(1,2-dimethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(1,2-dimethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126335877) has the molecular formula C21H17ClN2O2S2 and a molecular weight of 428.97 g/mol. Its IUPAC name is (5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(1,2-dimethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(1,2-dimethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126335877
Molecular FormulaC21H17ClN2O2S2
Molecular Weight428.97 g/mol
Exact Mass428.04
IUPAC Name(5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(1,2-dimethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C/c3c(C)n(C)c4ccccc34)SC2=S)cc1Cl
InChIInChI=1S/C21H17ClN2O2S2/c1-12-15(14-6-4-5-7-17(14)23(12)2)11-19-20(25)24(21(27)28-19)13-8-9-18(26-3)16(22)10-13/h4-11H,1-3H3/b19-11-
InChIKeyHMXKQQVEOKBRHK-ODLFYWEKSA-N
XLogP5.55
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.97
LogP ≤ 55.55
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

(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351364
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498688
(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126333268
(5Z)-3-(3,4-dichlorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126340804
3-(3-chloro-4-methoxyphenyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3506567
(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336393
(5E)-3-(3,4-dimethylphenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18772601
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498607
(5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335426
3-[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide
CID 126114292
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719607
(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126338221

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(1,2-dimethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(1,2-dimethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126335877) is (5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(1,2-dimethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(1,2-dimethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(1,2-dimethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C/c3c(C)n(C)c4ccccc34)SC2=S)cc1Cl.
What is the InChIKey of (5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(1,2-dimethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HMXKQQVEOKBRHK-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H17ClN2O2S2/c1-12-15(14-6-4-5-7-17(14)23(12)2)11-19-20(25)24(21(27)28-19)13-8-9-18(26-3)16(22)10-13/h4-11H,1-3H3/b19-11-.
What are the key properties of (5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(1,2-dimethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(1,2-dimethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 428.97 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(1,2-dimethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126335877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).