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

C22H20N2O2S2 — CID 126333268

IUPAC(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(N2C(=O)/C(=C/c3c(C)n(C)c4ccccc34)SC2=S)cc1
InChIInChI=1S/C22H20N2O2S2/c1-4-26-16-11-9-15(10-12-16)24-21(25)20(28-22(24)27)13-18-14(2)23(3)19-8-6-5-7-17(18)19/h5-13H,4H2,1-3H3/b20-13-
InChIKeyIFUMWZYDAXZVIW-MOSHPQCFSA-N
MW408.55 g/mol
LogP5.29
Rot. Bonds4

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

(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126333268) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is (5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126333268
Molecular FormulaC22H20N2O2S2
Molecular Weight408.55 g/mol
Exact Mass408.10
IUPAC Name(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(N2C(=O)/C(=C/c3c(C)n(C)c4ccccc34)SC2=S)cc1
InChIInChI=1S/C22H20N2O2S2/c1-4-26-16-11-9-15(10-12-16)24-21(25)20(28-22(24)27)13-18-14(2)23(3)19-8-6-5-7-17(18)19/h5-13H,4H2,1-3H3/b20-13-
InChIKeyIFUMWZYDAXZVIW-MOSHPQCFSA-N
XLogP5.29
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.29
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-benzyl-2-methylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336476
(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336393
(5Z)-3-(4-ethoxyphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126347429
(5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(1,2-dimethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335877
(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351364
(5E)-3-(4-ethoxyphenyl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96874701
(5E)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354430
(5E)-3-(4-ethoxyphenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126337655
5-(anthracen-9-ylmethylidene)-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3110742
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1390293
(5E)-5-[(3-chlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96874665
3-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1364174

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126333268) is (5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C/c3c(C)n(C)c4ccccc34)SC2=S)cc1.
What is the InChIKey of (5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IFUMWZYDAXZVIW-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c1-4-26-16-11-9-15(10-12-16)24-21(25)20(28-22(24)27)13-18-14(2)23(3)19-8-6-5-7-17(18)19/h5-13H,4H2,1-3H3/b20-13-.
What are the key properties of (5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 408.55 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126333268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).