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

C25H30N2O3S2 — CID 90906564

IUPAC2-[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
SMILESCc1c(C=C=Cc2sc(=S)n(CC(=O)O)c2O)cc2c3c1C(C)(C)CCN3CCC2(C)C
InChIInChI=1S/C25H30N2O3S2/c1-15-16(7-6-8-18-22(30)27(14-19(28)29)23(31)32-18)13-17-21-20(15)25(4,5)10-12-26(21)11-9-24(17,2)3/h7-8,13,30H,9-12,14H2,1-5H3,(H,28,29)
InChIKeyBEQLXWFFUQDEIA-UHFFFAOYSA-N
MW470.66 g/mol
LogP5.87
Rot. Bonds4

About 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

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 (PubChem CID 90906564) has the molecular formula C25H30N2O3S2 and a molecular weight of 470.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID90906564
Molecular FormulaC25H30N2O3S2
Molecular Weight470.66 g/mol
Exact Mass470.17
IUPAC Name2-[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
SMILESCc1c(C=C=Cc2sc(=S)n(CC(=O)O)c2O)cc2c3c1C(C)(C)CCN3CCC2(C)C
InChIInChI=1S/C25H30N2O3S2/c1-15-16(7-6-8-18-22(30)27(14-19(28)29)23(31)32-18)13-17-21-20(15)25(4,5)10-12-26(21)11-9-24(17,2)3/h7-8,13,30H,9-12,14H2,1-5H3,(H,28,29)
InChIKeyBEQLXWFFUQDEIA-UHFFFAOYSA-N
XLogP5.87
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 55.87
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C=C=Cc2sc(=S)n(CC(=O)O)c2O)cc2c3c1C(C)(C)CCN3CCC2(C)C.
What is the InChIKey of 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?
The InChIKey is BEQLXWFFUQDEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S2/c1-15-16(7-6-8-18-22(30)27(14-19(28)29)23(31)32-18)13-17-21-20(15)25(4,5)10-12-26(21)11-9-24(17,2)3/h7-8,13,30H,9-12,14H2,1-5H3,(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 470.66 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90906564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).