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

C22H23N3O2S — CID 1035390

IUPAC4-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid
SMILESCc1cccc(NC2=NC(=S)N(c3ccc(C(=O)O)cc3)C23CCCCC3)c1
InChIInChI=1S/C22H23N3O2S/c1-15-6-5-7-17(14-15)23-20-22(12-3-2-4-13-22)25(21(28)24-20)18-10-8-16(9-11-18)19(26)27/h5-11,14H,2-4,12-13H2,1H3,(H,26,27)(H,23,24,28)
InChIKeyWEPHCBUVIYTZPW-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.01
Rot. Bonds3

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

4-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid (PubChem CID 1035390) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 4-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid
PubChem CID1035390
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name4-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid
SMILESCc1cccc(NC2=NC(=S)N(c3ccc(C(=O)O)cc3)C23CCCCC3)c1
InChIInChI=1S/C22H23N3O2S/c1-15-6-5-7-17(14-15)23-20-22(12-3-2-4-13-22)25(21(28)24-20)18-10-8-16(9-11-18)19(26)27/h5-11,14H,2-4,12-13H2,1H3,(H,26,27)(H,23,24,28)
InChIKeyWEPHCBUVIYTZPW-UHFFFAOYSA-N
XLogP5.01
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1(4H)-yl)benzoic acid
CID 777101
3-{4-[(3-Methylphenyl)imino]-2-thioxo-1,3-diazaspiro[4.5]dec-1-yl}benzoic acid
CID 1035393
3-[4-(Phenylimino)-2-thioxo-1,3-diazaspiro[4.5]dec-1-yl]benzoic acid
CID 1202013
4-(3-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoic acid
CID 892523
4-{(4Z)-4-[(2,6-dimethylphenyl)imino]-2-thioxo-1,3-diazaspiro[4.5]dec-1-yl}benzoic acid
CID 1018051
4-[(4E)-4-benzylidene-5-oxo-2-phenyl-4,5-dihydro-1H-imidazol-3-ium-1-yl]benzoate
CID 1293594
4-(4,6-Diamino-2,2-dimethyl-2H-[1,3,5]triazin-1-yl)-benzoic acid
CID 407230
4-[4-(4-methylphenyl)-2-thioxo-3,6-dihydro-1,3,5-triazin-1(2H)-yl]benzoic acid
CID 16195507
Benzoic acid, 4-(4,5-dihydro-2-methyl-5-oxo-4-(phenylmethylene)-1H-imidazol-1-yl)-
CID 6435469
Benzoic acid, 4-(4,5-dihydro-4-((4-(dimethylamino)phenyl)methylene)-2-methyl-5-oxo-1H-imidazol-1-yl)-
CID 6435580
4-[6-(4-Methylphenyl)-2-sulfanylidene-1,4-dihydro-1,3,5-triazin-3-yl]benzoic acid
CID 4575850
4-[(7-amino-5-sulfanylidene-2,6-dihydro-1H-pyrido[3,4-b]pyrazin-3-yl)methyl-methylamino]benzoic acid
CID 12846478

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid?
The IUPAC name of 4-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid (CID 1035390) is 4-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid is Cc1cccc(NC2=NC(=S)N(c3ccc(C(=O)O)cc3)C23CCCCC3)c1.
What is the InChIKey of 4-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid?
The InChIKey is WEPHCBUVIYTZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-15-6-5-7-17(14-15)23-20-22(12-3-2-4-13-22)25(21(28)24-20)18-10-8-16(9-11-18)19(26)27/h5-11,14H,2-4,12-13H2,1H3,(H,26,27)(H,23,24,28).
What are the key properties of 4-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid?
4-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid has a molecular weight of 393.51 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid is sourced from PubChem (CID 1035390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).