2-[(5E)-4-oxo-2-sulfanylidene-5-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate

C22H25N2O3S2- — CID 59595397

IUPAC2-[(5E)-4-oxo-2-sulfanylidene-5-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCC1(C)CCN2CCC(C)(C)c3cc(/C=C4/SC(=S)N(CC(=O)[O-])C4=O)cc1c32
InChIInChI=1S/C22H26N2O3S2/c1-21(2)5-7-23-8-6-22(3,4)15-10-13(9-14(21)18(15)23)11-16-19(27)24(12-17(25)26)20(28)29-16/h9-11H,5-8,12H2,1-4H3,(H,25,26)/p-1/b16-11+
InChIKeyHKPADTXNHQAYAS-LFIBNONCSA-M
MW429.59 g/mol
LogP2.81
Rot. Bonds3

About 2-[(5E)-4-oxo-2-sulfanylidene-5-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate

2-[(5E)-4-oxo-2-sulfanylidene-5-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate (PubChem CID 59595397) has the molecular formula C22H25N2O3S2- and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-[(5E)-4-oxo-2-sulfanylidene-5-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name2-[(5E)-4-oxo-2-sulfanylidene-5-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
PubChem CID59595397
Molecular FormulaC22H25N2O3S2-
Molecular Weight429.59 g/mol
Exact Mass429.13
IUPAC Name2-[(5E)-4-oxo-2-sulfanylidene-5-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCC1(C)CCN2CCC(C)(C)c3cc(/C=C4/SC(=S)N(CC(=O)[O-])C4=O)cc1c32
InChIInChI=1S/C22H26N2O3S2/c1-21(2)5-7-23-8-6-22(3,4)15-10-13(9-14(21)18(15)23)11-16-19(27)24(12-17(25)26)20(28)29-16/h9-11H,5-8,12H2,1-4H3,(H,25,26)/p-1/b16-11+
InChIKeyHKPADTXNHQAYAS-LFIBNONCSA-M
XLogP2.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(5E)-4-oxo-2-sulfanylidene-5-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate with MolForge

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Related Compounds

2-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2249575
2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2252199
2-[(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 138489644
2-[(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2173938
2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2254148
(5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 44613024
2-[(5E)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2294790
2-[(5Z)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2294792
2-[(5Z)-5-[(3-chloro-4,5-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 121351360
2-[(5E)-4-oxo-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 99885892
2-[(5E)-4-oxo-2-sulfanylidene-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]acetate
CID 7912414
2-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-(2,4,5-trichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2190405

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-4-oxo-2-sulfanylidene-5-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 2-[(5E)-4-oxo-2-sulfanylidene-5-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate (CID 59595397) is 2-[(5E)-4-oxo-2-sulfanylidene-5-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for 2-[(5E)-4-oxo-2-sulfanylidene-5-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for 2-[(5E)-4-oxo-2-sulfanylidene-5-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate is CC1(C)CCN2CCC(C)(C)c3cc(/C=C4/SC(=S)N(CC(=O)[O-])C4=O)cc1c32.
What is the InChIKey of 2-[(5E)-4-oxo-2-sulfanylidene-5-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The InChIKey is HKPADTXNHQAYAS-LFIBNONCSA-M. The full InChI is InChI=1S/C22H26N2O3S2/c1-21(2)5-7-23-8-6-22(3,4)15-10-13(9-14(21)18(15)23)11-16-19(27)24(12-17(25)26)20(28)29-16/h9-11H,5-8,12H2,1-4H3,(H,25,26)/p-1/b16-11+.
What are the key properties of 2-[(5E)-4-oxo-2-sulfanylidene-5-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
2-[(5E)-4-oxo-2-sulfanylidene-5-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 429.59 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-4-oxo-2-sulfanylidene-5-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 59595397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).