4-[4-acetamido-2-hydroxy-5-[4-hydroxy-2-methyl-5-(1-phenyltetrazol-5-yl)sulfanylphenoxy]anilino]-4-oxobutanoic acid

C26H24N6O7S — CID 135686929

IUPAC4-[4-acetamido-2-hydroxy-5-[4-hydroxy-2-methyl-5-(1-phenyltetrazol-5-yl)sulfanylphenoxy]anilino]-4-oxobutanoic acid
SMILESCC(=O)Nc1cc(O)c(NC(=O)CCC(=O)O)cc1Oc1cc(Sc2nnnn2-c2ccccc2)c(O)cc1C
InChIInChI=1S/C26H24N6O7S/c1-14-10-20(35)23(40-26-29-30-31-32(26)16-6-4-3-5-7-16)13-21(14)39-22-12-17(28-24(36)8-9-25(37)38)19(34)11-18(22)27-15(2)33/h3-7,10-13,34-35H,8-9H2,1-2H3,(H,27,33)(H,28,36)(H,37,38)
InChIKeyWDHIIARHQGLDTC-UHFFFAOYSA-N
MW564.58 g/mol
LogP4.09
Rot. Bonds10

About 4-[4-acetamido-2-hydroxy-5-[4-hydroxy-2-methyl-5-(1-phenyltetrazol-5-yl)sulfanylphenoxy]anilino]-4-oxobutanoic acid

4-[4-acetamido-2-hydroxy-5-[4-hydroxy-2-methyl-5-(1-phenyltetrazol-5-yl)sulfanylphenoxy]anilino]-4-oxobutanoic acid (PubChem CID 135686929) has the molecular formula C26H24N6O7S and a molecular weight of 564.58 g/mol. Its IUPAC name is 4-[4-acetamido-2-hydroxy-5-[4-hydroxy-2-methyl-5-(1-phenyltetrazol-5-yl)sulfanylphenoxy]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-acetamido-2-hydroxy-5-[4-hydroxy-2-methyl-5-(1-phenyltetrazol-5-yl)sulfanylphenoxy]anilino]-4-oxobutanoic acid
PubChem CID135686929
Molecular FormulaC26H24N6O7S
Molecular Weight564.58 g/mol
Exact Mass564.14
IUPAC Name4-[4-acetamido-2-hydroxy-5-[4-hydroxy-2-methyl-5-(1-phenyltetrazol-5-yl)sulfanylphenoxy]anilino]-4-oxobutanoic acid
SMILESCC(=O)Nc1cc(O)c(NC(=O)CCC(=O)O)cc1Oc1cc(Sc2nnnn2-c2ccccc2)c(O)cc1C
InChIInChI=1S/C26H24N6O7S/c1-14-10-20(35)23(40-26-29-30-31-32(26)16-6-4-3-5-7-16)13-21(14)39-22-12-17(28-24(36)8-9-25(37)38)19(34)11-18(22)27-15(2)33/h3-7,10-13,34-35H,8-9H2,1-2H3,(H,27,33)(H,28,36)(H,37,38)
InChIKeyWDHIIARHQGLDTC-UHFFFAOYSA-N
XLogP4.09
TPSA188.79 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.58
LogP ≤ 54.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethylanilino)-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol
CID 135626882
N-(5-chloro-2-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 23775373
1-hydroxy-N-(2-methoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide
CID 70947401
1-(4-hydroxy-3-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 3777004
3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methylphenyl)propanamide
CID 4584339
N-(2-fluoro-5-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2950071
3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde
CID 63801853
N-(4,6-dimethylpyrimidin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 888613
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 3907728
2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 18874212
[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate
CID 7762426
2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1455235

Frequently Asked Questions

What is the IUPAC name of 4-[4-acetamido-2-hydroxy-5-[4-hydroxy-2-methyl-5-(1-phenyltetrazol-5-yl)sulfanylphenoxy]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-acetamido-2-hydroxy-5-[4-hydroxy-2-methyl-5-(1-phenyltetrazol-5-yl)sulfanylphenoxy]anilino]-4-oxobutanoic acid (CID 135686929) is 4-[4-acetamido-2-hydroxy-5-[4-hydroxy-2-methyl-5-(1-phenyltetrazol-5-yl)sulfanylphenoxy]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-acetamido-2-hydroxy-5-[4-hydroxy-2-methyl-5-(1-phenyltetrazol-5-yl)sulfanylphenoxy]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-acetamido-2-hydroxy-5-[4-hydroxy-2-methyl-5-(1-phenyltetrazol-5-yl)sulfanylphenoxy]anilino]-4-oxobutanoic acid is CC(=O)Nc1cc(O)c(NC(=O)CCC(=O)O)cc1Oc1cc(Sc2nnnn2-c2ccccc2)c(O)cc1C.
What is the InChIKey of 4-[4-acetamido-2-hydroxy-5-[4-hydroxy-2-methyl-5-(1-phenyltetrazol-5-yl)sulfanylphenoxy]anilino]-4-oxobutanoic acid?
The InChIKey is WDHIIARHQGLDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O7S/c1-14-10-20(35)23(40-26-29-30-31-32(26)16-6-4-3-5-7-16)13-21(14)39-22-12-17(28-24(36)8-9-25(37)38)19(34)11-18(22)27-15(2)33/h3-7,10-13,34-35H,8-9H2,1-2H3,(H,27,33)(H,28,36)(H,37,38).
What are the key properties of 4-[4-acetamido-2-hydroxy-5-[4-hydroxy-2-methyl-5-(1-phenyltetrazol-5-yl)sulfanylphenoxy]anilino]-4-oxobutanoic acid?
4-[4-acetamido-2-hydroxy-5-[4-hydroxy-2-methyl-5-(1-phenyltetrazol-5-yl)sulfanylphenoxy]anilino]-4-oxobutanoic acid has a molecular weight of 564.58 g/mol, XLogP of 4.09, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-acetamido-2-hydroxy-5-[4-hydroxy-2-methyl-5-(1-phenyltetrazol-5-yl)sulfanylphenoxy]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 135686929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).