2-[4-hydroxy-2-sulfanylidene-5-[(4E)-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-1,2,4-trienyl]-1,3-thiazol-3-yl]acetic acid

C26H30N2O3S2 — CID 91079678

IUPAC2-[4-hydroxy-2-sulfanylidene-5-[(4E)-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-1,2,4-trienyl]-1,3-thiazol-3-yl]acetic acid
SMILESCC1(C)CCN2CCC(C)(C)c3cc(/C=C/C=C=Cc4sc(=S)n(CC(=O)O)c4O)cc1c32
InChIInChI=1S/C26H30N2O3S2/c1-25(2)10-12-27-13-11-26(3,4)19-15-17(14-18(25)22(19)27)8-6-5-7-9-20-23(31)28(16-21(29)30)24(32)33-20/h5-6,8-9,14-15,31H,10-13,16H2,1-4H3,(H,29,30)/b8-6+
InChIKeyBNMPDIPHKAQELL-SOFGYWHQSA-N
MW482.67 g/mol
LogP6.12
Rot. Bonds5

About 2-[4-hydroxy-2-sulfanylidene-5-[(4E)-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-1,2,4-trienyl]-1,3-thiazol-3-yl]acetic acid

2-[4-hydroxy-2-sulfanylidene-5-[(4E)-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-1,2,4-trienyl]-1,3-thiazol-3-yl]acetic acid (PubChem CID 91079678) has the molecular formula C26H30N2O3S2 and a molecular weight of 482.67 g/mol. Its IUPAC name is 2-[4-hydroxy-2-sulfanylidene-5-[(4E)-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-1,2,4-trienyl]-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-2-sulfanylidene-5-[(4E)-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-1,2,4-trienyl]-1,3-thiazol-3-yl]acetic acid
PubChem CID91079678
Molecular FormulaC26H30N2O3S2
Molecular Weight482.67 g/mol
Exact Mass482.17
IUPAC Name2-[4-hydroxy-2-sulfanylidene-5-[(4E)-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-1,2,4-trienyl]-1,3-thiazol-3-yl]acetic acid
SMILESCC1(C)CCN2CCC(C)(C)c3cc(/C=C/C=C=Cc4sc(=S)n(CC(=O)O)c4O)cc1c32
InChIInChI=1S/C26H30N2O3S2/c1-25(2)10-12-27-13-11-26(3,4)19-15-17(14-18(25)22(19)27)8-6-5-7-9-20-23(31)28(16-21(29)30)24(32)33-20/h5-6,8-9,14-15,31H,10-13,16H2,1-4H3,(H,29,30)/b8-6+
InChIKeyBNMPDIPHKAQELL-SOFGYWHQSA-N
XLogP6.12
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-hydroxy-2-sulfanylidene-5-[(4E)-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-1,2,4-trienyl]-1,3-thiazol-3-yl]acetic acid with MolForge

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Related Compounds

2-[4-hydroxy-5-[3-(4,4,6,10,10-pentamethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)propa-1,2-dienyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 90906564
2-[5-carboxy-3-(carboxymethyl)-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]benzimidazol-1-ium-1-yl]acetate
CID 59595295
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
2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]buta-2,3-dienylidene]-1,3-benzothiazol-3-yl]acetic acid
CID 90729183
(Z)-2-cyano-3-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]prop-2-enoic acid
CID 102522284
2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]propanedinitrile
CID 168550530
2-[4-hydroxy-5-[(Z)-(5-methylimidazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 155808272
2,5-bis[2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzene-1,4-dicarbonitrile
CID 74006497
2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylideneamino]guanidine
CID 168592967
2-[5-[2-(4,5-dihydro-1,3-thiazol-2-yl)but-1-enyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 173390144
(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-nitrosoacetonitrile
CID 143477566
2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-3-methylbut-3-enylidene]-6-methyl-1,3-benzothiazol-3-yl]acetic acid
CID 91435548

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-2-sulfanylidene-5-[(4E)-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-1,2,4-trienyl]-1,3-thiazol-3-yl]acetic acid?
The IUPAC name of 2-[4-hydroxy-2-sulfanylidene-5-[(4E)-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-1,2,4-trienyl]-1,3-thiazol-3-yl]acetic acid (CID 91079678) is 2-[4-hydroxy-2-sulfanylidene-5-[(4E)-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-1,2,4-trienyl]-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-2-sulfanylidene-5-[(4E)-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-1,2,4-trienyl]-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-2-sulfanylidene-5-[(4E)-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-1,2,4-trienyl]-1,3-thiazol-3-yl]acetic acid is CC1(C)CCN2CCC(C)(C)c3cc(/C=C/C=C=Cc4sc(=S)n(CC(=O)O)c4O)cc1c32.
What is the InChIKey of 2-[4-hydroxy-2-sulfanylidene-5-[(4E)-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-1,2,4-trienyl]-1,3-thiazol-3-yl]acetic acid?
The InChIKey is BNMPDIPHKAQELL-SOFGYWHQSA-N. The full InChI is InChI=1S/C26H30N2O3S2/c1-25(2)10-12-27-13-11-26(3,4)19-15-17(14-18(25)22(19)27)8-6-5-7-9-20-23(31)28(16-21(29)30)24(32)33-20/h5-6,8-9,14-15,31H,10-13,16H2,1-4H3,(H,29,30)/b8-6+.
What are the key properties of 2-[4-hydroxy-2-sulfanylidene-5-[(4E)-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-1,2,4-trienyl]-1,3-thiazol-3-yl]acetic acid?
2-[4-hydroxy-2-sulfanylidene-5-[(4E)-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-1,2,4-trienyl]-1,3-thiazol-3-yl]acetic acid has a molecular weight of 482.67 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-2-sulfanylidene-5-[(4E)-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-1,2,4-trienyl]-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 91079678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).