3-(4-anilino-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl)benzoic acid

C21H21N3O2S — CID 1202013

IUPAC3-(4-anilino-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=S)N=C(Nc3ccccc3)C23CCCCC3)c1
InChIInChI=1S/C21H21N3O2S/c25-18(26)15-8-7-11-17(14-15)24-20(27)23-19(21(24)12-5-2-6-13-21)22-16-9-3-1-4-10-16/h1,3-4,7-11,14H,2,5-6,12-13H2,(H,25,26)(H,22,23,27)
InChIKeyXJSDIYGWAFKVCU-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.70
Rot. Bonds3

About 3-(4-anilino-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl)benzoic acid

3-(4-anilino-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl)benzoic acid (PubChem CID 1202013) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 3-(4-anilino-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(4-anilino-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl)benzoic acid
PubChem CID1202013
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name3-(4-anilino-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=S)N=C(Nc3ccccc3)C23CCCCC3)c1
InChIInChI=1S/C21H21N3O2S/c25-18(26)15-8-7-11-17(14-15)24-20(27)23-19(21(24)12-5-2-6-13-21)22-16-9-3-1-4-10-16/h1,3-4,7-11,14H,2,5-6,12-13H2,(H,25,26)(H,22,23,27)
InChIKeyXJSDIYGWAFKVCU-UHFFFAOYSA-N
XLogP4.70
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-anilino-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl)benzoic acid?
The IUPAC name of 3-(4-anilino-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl)benzoic acid (CID 1202013) is 3-(4-anilino-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl)benzoic acid.
What is the SMILES notation for 3-(4-anilino-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl)benzoic acid?
The canonical SMILES for 3-(4-anilino-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl)benzoic acid is O=C(O)c1cccc(N2C(=S)N=C(Nc3ccccc3)C23CCCCC3)c1.
What is the InChIKey of 3-(4-anilino-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl)benzoic acid?
The InChIKey is XJSDIYGWAFKVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c25-18(26)15-8-7-11-17(14-15)24-20(27)23-19(21(24)12-5-2-6-13-21)22-16-9-3-1-4-10-16/h1,3-4,7-11,14H,2,5-6,12-13H2,(H,25,26)(H,22,23,27).
What are the key properties of 3-(4-anilino-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl)benzoic acid?
3-(4-anilino-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl)benzoic acid has a molecular weight of 379.49 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-anilino-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl)benzoic acid is sourced from PubChem (CID 1202013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).