6-[6-(4-cyano-5-methylcyclopenta-1,3-dien-1-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C23H24N2O7S — CID 11684276

IUPAC6-[6-(4-cyano-5-methylcyclopenta-1,3-dien-1-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1C(C#N)=CC=C1c1ccc2c(c1)C(C)(C)OC(=S)N2C1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C23H24N2O7S/c1-10-12(9-24)4-6-13(10)11-5-7-15-14(8-11)23(2,3)32-22(33)25(15)20-18(28)16(26)17(27)19(31-20)21(29)30/h4-8,10,16-20,26-28H,1-3H3,(H,29,30)
InChIKeyHHZSCWBVBUAULS-UHFFFAOYSA-N
MW472.52 g/mol
LogP1.42
Rot. Bonds3

About 6-[6-(4-cyano-5-methylcyclopenta-1,3-dien-1-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[6-(4-cyano-5-methylcyclopenta-1,3-dien-1-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 11684276) has the molecular formula C23H24N2O7S and a molecular weight of 472.52 g/mol. Its IUPAC name is 6-[6-(4-cyano-5-methylcyclopenta-1,3-dien-1-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[6-(4-cyano-5-methylcyclopenta-1,3-dien-1-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID11684276
Molecular FormulaC23H24N2O7S
Molecular Weight472.52 g/mol
Exact Mass472.13
IUPAC Name6-[6-(4-cyano-5-methylcyclopenta-1,3-dien-1-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1C(C#N)=CC=C1c1ccc2c(c1)C(C)(C)OC(=S)N2C1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C23H24N2O7S/c1-10-12(9-24)4-6-13(10)11-5-7-15-14(8-11)23(2,3)32-22(33)25(15)20-18(28)16(26)17(27)19(31-20)21(29)30/h4-8,10,16-20,26-28H,1-3H3,(H,29,30)
InChIKeyHHZSCWBVBUAULS-UHFFFAOYSA-N
XLogP1.42
TPSA143.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-[6-(4-cyano-5-methylcyclopenta-1,3-dien-1-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(4-cyano-5-methylcyclopenta-1,3-dien-1-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[6-(4-cyano-5-methylcyclopenta-1,3-dien-1-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 11684276) is 6-[6-(4-cyano-5-methylcyclopenta-1,3-dien-1-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[6-(4-cyano-5-methylcyclopenta-1,3-dien-1-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[6-(4-cyano-5-methylcyclopenta-1,3-dien-1-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1C(C#N)=CC=C1c1ccc2c(c1)C(C)(C)OC(=S)N2C1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 6-[6-(4-cyano-5-methylcyclopenta-1,3-dien-1-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is HHZSCWBVBUAULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7S/c1-10-12(9-24)4-6-13(10)11-5-7-15-14(8-11)23(2,3)32-22(33)25(15)20-18(28)16(26)17(27)19(31-20)21(29)30/h4-8,10,16-20,26-28H,1-3H3,(H,29,30).
What are the key properties of 6-[6-(4-cyano-5-methylcyclopenta-1,3-dien-1-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[6-(4-cyano-5-methylcyclopenta-1,3-dien-1-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 472.52 g/mol, XLogP of 1.42, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(4-cyano-5-methylcyclopenta-1,3-dien-1-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 11684276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).