4-[4-(2,6-dimethylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid

C23H25N3O2S — CID 1018051

IUPAC4-[4-(2,6-dimethylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid
SMILESCc1cccc(C)c1NC1=NC(=S)N(c2ccc(C(=O)O)cc2)C12CCCCC2
InChIInChI=1S/C23H25N3O2S/c1-15-7-6-8-16(2)19(15)24-21-23(13-4-3-5-14-23)26(22(29)25-21)18-11-9-17(10-12-18)20(27)28/h6-12H,3-5,13-14H2,1-2H3,(H,27,28)(H,24,25,29)
InChIKeyCWPRRUGGKMFAKC-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.32
Rot. Bonds3

About 4-[4-(2,6-dimethylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid

4-[4-(2,6-dimethylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid (PubChem CID 1018051) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 4-[4-(2,6-dimethylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2,6-dimethylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid
PubChem CID1018051
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name4-[4-(2,6-dimethylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid
SMILESCc1cccc(C)c1NC1=NC(=S)N(c2ccc(C(=O)O)cc2)C12CCCCC2
InChIInChI=1S/C23H25N3O2S/c1-15-7-6-8-16(2)19(15)24-21-23(13-4-3-5-14-23)26(22(29)25-21)18-11-9-17(10-12-18)20(27)28/h6-12H,3-5,13-14H2,1-2H3,(H,27,28)(H,24,25,29)
InChIKeyCWPRRUGGKMFAKC-UHFFFAOYSA-N
XLogP5.32
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.32
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 4-[4-(2,6-dimethylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid?
The IUPAC name of 4-[4-(2,6-dimethylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid (CID 1018051) is 4-[4-(2,6-dimethylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2,6-dimethylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(2,6-dimethylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid is Cc1cccc(C)c1NC1=NC(=S)N(c2ccc(C(=O)O)cc2)C12CCCCC2.
What is the InChIKey of 4-[4-(2,6-dimethylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid?
The InChIKey is CWPRRUGGKMFAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-15-7-6-8-16(2)19(15)24-21-23(13-4-3-5-14-23)26(22(29)25-21)18-11-9-17(10-12-18)20(27)28/h6-12H,3-5,13-14H2,1-2H3,(H,27,28)(H,24,25,29).
What are the key properties of 4-[4-(2,6-dimethylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid?
4-[4-(2,6-dimethylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid has a molecular weight of 407.54 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,6-dimethylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid is sourced from PubChem (CID 1018051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).