(5E)-5-[(5-methoxy-1,2-dimethylindol-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C16H16N2O2S2 — CID 71708773

IUPAC(5E)-5-[(5-methoxy-1,2-dimethylindol-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc2c(c1)c(/C=C1/SC(=S)N(C)C1=O)c(C)n2C
InChIInChI=1S/C16H16N2O2S2/c1-9-11(8-14-15(19)18(3)16(21)22-14)12-7-10(20-4)5-6-13(12)17(9)2/h5-8H,1-4H3/b14-8+
InChIKeyDUKSBSKODLWHEF-RIYZIHGNSA-N
MW332.45 g/mol
LogP3.33
Rot. Bonds2

About (5E)-5-[(5-methoxy-1,2-dimethylindol-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(5-methoxy-1,2-dimethylindol-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 71708773) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (5E)-5-[(5-methoxy-1,2-dimethylindol-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-methoxy-1,2-dimethylindol-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID71708773
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC Name(5E)-5-[(5-methoxy-1,2-dimethylindol-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc2c(c1)c(/C=C1/SC(=S)N(C)C1=O)c(C)n2C
InChIInChI=1S/C16H16N2O2S2/c1-9-11(8-14-15(19)18(3)16(21)22-14)12-7-10(20-4)5-6-13(12)17(9)2/h5-8H,1-4H3/b14-8+
InChIKeyDUKSBSKODLWHEF-RIYZIHGNSA-N
XLogP3.33
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.33
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

3-[(5Z)-5-[(6-methoxy-1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 16649073
5-[(3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2865365
(5E)-5-[(4-chloro-6-methoxyquinolin-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17129578
(5Z)-5-[[5-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1331882
(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351364
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1251620
3-methyl-2-sulfanylidene-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2864525
5-[[5-(4-methoxyphenyl)thiophen-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139814897
5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2896088
(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-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126333268
5-methoxy-1,2-dimethyl-3-(2-nitroethenyl)indole
CID 77469691

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-methoxy-1,2-dimethylindol-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-methoxy-1,2-dimethylindol-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 71708773) is (5E)-5-[(5-methoxy-1,2-dimethylindol-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-methoxy-1,2-dimethylindol-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-methoxy-1,2-dimethylindol-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc2c(c1)c(/C=C1/SC(=S)N(C)C1=O)c(C)n2C.
What is the InChIKey of (5E)-5-[(5-methoxy-1,2-dimethylindol-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DUKSBSKODLWHEF-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c1-9-11(8-14-15(19)18(3)16(21)22-14)12-7-10(20-4)5-6-13(12)17(9)2/h5-8H,1-4H3/b14-8+.
What are the key properties of (5E)-5-[(5-methoxy-1,2-dimethylindol-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(5-methoxy-1,2-dimethylindol-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 332.45 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-methoxy-1,2-dimethylindol-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 71708773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).