3-[[3-[5-(2,2-dimethylpropanoyl)-1,3-benzoxazol-2-yl]-2-oxochromen-7-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid

C27H30N2O10S2 — CID 176797566

IUPAC3-[[3-[5-(2,2-dimethylpropanoyl)-1,3-benzoxazol-2-yl]-2-oxochromen-7-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
SMILESCC(C)(C)C(=O)c1ccc2oc(-c3cc4ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc4oc3=O)nc2c1
InChIInChI=1S/C27H30N2O10S2/c1-27(2,3)24(30)18-7-9-22-21(15-18)28-25(38-22)20-14-17-6-8-19(16-23(17)39-26(20)31)29(10-4-12-40(32,33)34)11-5-13-41(35,36)37/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,32,33,34)(H,35,36,37)
InChIKeyKEWGXLHPPUWWQY-UHFFFAOYSA-N
MW606.68 g/mol
LogP4.19
Rot. Bonds11

About 3-[[3-[5-(2,2-dimethylpropanoyl)-1,3-benzoxazol-2-yl]-2-oxochromen-7-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid

3-[[3-[5-(2,2-dimethylpropanoyl)-1,3-benzoxazol-2-yl]-2-oxochromen-7-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid (PubChem CID 176797566) has the molecular formula C27H30N2O10S2 and a molecular weight of 606.68 g/mol. Its IUPAC name is 3-[[3-[5-(2,2-dimethylpropanoyl)-1,3-benzoxazol-2-yl]-2-oxochromen-7-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[3-[5-(2,2-dimethylpropanoyl)-1,3-benzoxazol-2-yl]-2-oxochromen-7-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
PubChem CID176797566
Molecular FormulaC27H30N2O10S2
Molecular Weight606.68 g/mol
Exact Mass606.13
IUPAC Name3-[[3-[5-(2,2-dimethylpropanoyl)-1,3-benzoxazol-2-yl]-2-oxochromen-7-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
SMILESCC(C)(C)C(=O)c1ccc2oc(-c3cc4ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc4oc3=O)nc2c1
InChIInChI=1S/C27H30N2O10S2/c1-27(2,3)24(30)18-7-9-22-21(15-18)28-25(38-22)20-14-17-6-8-19(16-23(17)39-26(20)31)29(10-4-12-40(32,33)34)11-5-13-41(35,36)37/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,32,33,34)(H,35,36,37)
InChIKeyKEWGXLHPPUWWQY-UHFFFAOYSA-N
XLogP4.19
TPSA185.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.68
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-(2,2-dimethylpropanoyl)-1,3-benzoxazol-2-yl]-2-oxochromen-7-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[3-[5-(2,2-dimethylpropanoyl)-1,3-benzoxazol-2-yl]-2-oxochromen-7-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid (CID 176797566) is 3-[[3-[5-(2,2-dimethylpropanoyl)-1,3-benzoxazol-2-yl]-2-oxochromen-7-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[3-[5-(2,2-dimethylpropanoyl)-1,3-benzoxazol-2-yl]-2-oxochromen-7-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[3-[5-(2,2-dimethylpropanoyl)-1,3-benzoxazol-2-yl]-2-oxochromen-7-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid is CC(C)(C)C(=O)c1ccc2oc(-c3cc4ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc4oc3=O)nc2c1.
What is the InChIKey of 3-[[3-[5-(2,2-dimethylpropanoyl)-1,3-benzoxazol-2-yl]-2-oxochromen-7-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid?
The InChIKey is KEWGXLHPPUWWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O10S2/c1-27(2,3)24(30)18-7-9-22-21(15-18)28-25(38-22)20-14-17-6-8-19(16-23(17)39-26(20)31)29(10-4-12-40(32,33)34)11-5-13-41(35,36)37/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,32,33,34)(H,35,36,37).
What are the key properties of 3-[[3-[5-(2,2-dimethylpropanoyl)-1,3-benzoxazol-2-yl]-2-oxochromen-7-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid?
3-[[3-[5-(2,2-dimethylpropanoyl)-1,3-benzoxazol-2-yl]-2-oxochromen-7-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid has a molecular weight of 606.68 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-(2,2-dimethylpropanoyl)-1,3-benzoxazol-2-yl]-2-oxochromen-7-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 176797566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).