1-hydroxy-4-(4-propan-2-yloxyanilino)sulfanylnaphthalene-2-carboxylic acid

C20H19NO4S — CID 145232962

IUPAC1-hydroxy-4-(4-propan-2-yloxyanilino)sulfanylnaphthalene-2-carboxylic acid
SMILESCC(C)Oc1ccc(NSc2cc(C(=O)O)c(O)c3ccccc23)cc1
InChIInChI=1S/C20H19NO4S/c1-12(2)25-14-9-7-13(8-10-14)21-26-18-11-17(20(23)24)19(22)16-6-4-3-5-15(16)18/h3-12,21-22H,1-2H3,(H,23,24)
InChIKeyWIZFBVROJHNQGZ-UHFFFAOYSA-N
MW369.44 g/mol
LogP5.15
Rot. Bonds6

About 1-hydroxy-4-(4-propan-2-yloxyanilino)sulfanylnaphthalene-2-carboxylic acid

1-hydroxy-4-(4-propan-2-yloxyanilino)sulfanylnaphthalene-2-carboxylic acid (PubChem CID 145232962) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is 1-hydroxy-4-(4-propan-2-yloxyanilino)sulfanylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-4-(4-propan-2-yloxyanilino)sulfanylnaphthalene-2-carboxylic acid
PubChem CID145232962
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name1-hydroxy-4-(4-propan-2-yloxyanilino)sulfanylnaphthalene-2-carboxylic acid
SMILESCC(C)Oc1ccc(NSc2cc(C(=O)O)c(O)c3ccccc23)cc1
InChIInChI=1S/C20H19NO4S/c1-12(2)25-14-9-7-13(8-10-14)21-26-18-11-17(20(23)24)19(22)16-6-4-3-5-15(16)18/h3-12,21-22H,1-2H3,(H,23,24)
InChIKeyWIZFBVROJHNQGZ-UHFFFAOYSA-N
XLogP5.15
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.44
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-4-[4-(3,4,5-trimethylphenoxy)anilino]sulfanylnaphthalene-2-carboxylic acid
CID 145232938
4-[4-(3-bromophenoxy)anilino]sulfanyl-1-hydroxynaphthalene-2-carboxylic acid
CID 145232975
4-(dimethylaminosulfanyl)-1-hydroxynaphthalene-2-carboxylic acid;ethane;1-hydroxy-4-(4-phenoxyphenyl)sulfinamoylnaphthalene-2-carboxylic acid
CID 145232970
1-hydroxy-4-propan-2-ylnaphthalene-2-carboxylic acid
CID 20521545
1-hydroxy-4-(naphthalen-2-ylsulfamoyl)naphthalene-2-carboxylic acid
CID 126480781
N-naphthalen-2-yl-4-propan-2-yloxybenzamide
CID 823400
2-[2-oxo-2-(4-propan-2-yloxyanilino)ethyl]sulfanyl-N-phenylacetamide
CID 7746770
2-methyl-3-(4-propan-2-yloxyanilino)butanoic acid
CID 79391626
3-amino-2-methyl-3-phenyl-N-(4-propan-2-yloxyphenyl)propanamide
CID 119707089
N-(4-phenoxyphenyl)-3-propan-2-yloxybenzamide
CID 8779117
2-oxo-2-(4-propan-2-yloxyanilino)acetic acid
CID 28710622
2-(4-propan-2-yloxyanilino)acetic acid
CID 28969819

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-(4-propan-2-yloxyanilino)sulfanylnaphthalene-2-carboxylic acid?
The IUPAC name of 1-hydroxy-4-(4-propan-2-yloxyanilino)sulfanylnaphthalene-2-carboxylic acid (CID 145232962) is 1-hydroxy-4-(4-propan-2-yloxyanilino)sulfanylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-hydroxy-4-(4-propan-2-yloxyanilino)sulfanylnaphthalene-2-carboxylic acid?
The canonical SMILES for 1-hydroxy-4-(4-propan-2-yloxyanilino)sulfanylnaphthalene-2-carboxylic acid is CC(C)Oc1ccc(NSc2cc(C(=O)O)c(O)c3ccccc23)cc1.
What is the InChIKey of 1-hydroxy-4-(4-propan-2-yloxyanilino)sulfanylnaphthalene-2-carboxylic acid?
The InChIKey is WIZFBVROJHNQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-12(2)25-14-9-7-13(8-10-14)21-26-18-11-17(20(23)24)19(22)16-6-4-3-5-15(16)18/h3-12,21-22H,1-2H3,(H,23,24).
What are the key properties of 1-hydroxy-4-(4-propan-2-yloxyanilino)sulfanylnaphthalene-2-carboxylic acid?
1-hydroxy-4-(4-propan-2-yloxyanilino)sulfanylnaphthalene-2-carboxylic acid has a molecular weight of 369.44 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-(4-propan-2-yloxyanilino)sulfanylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 145232962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).