2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-(2-sulfanylethylcarbamoyl)benzoic acid

C23H19NO6S — CID 177097736

IUPAC2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-(2-sulfanylethylcarbamoyl)benzoic acid
SMILESO=C(NCCS)c1ccc(C2c3ccc(O)cc3Oc3cc(O)ccc32)c(C(=O)O)c1
InChIInChI=1S/C23H19NO6S/c25-13-2-5-16-19(10-13)30-20-11-14(26)3-6-17(20)21(16)15-4-1-12(9-18(15)23(28)29)22(27)24-7-8-31/h1-6,9-11,21,25-26,31H,7-8H2,(H,24,27)(H,28,29)
InChIKeyRYYBFCLNDAOHKD-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.74
Rot. Bonds5

About 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-(2-sulfanylethylcarbamoyl)benzoic acid

2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-(2-sulfanylethylcarbamoyl)benzoic acid (PubChem CID 177097736) has the molecular formula C23H19NO6S and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-(2-sulfanylethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-(2-sulfanylethylcarbamoyl)benzoic acid
PubChem CID177097736
Molecular FormulaC23H19NO6S
Molecular Weight437.47 g/mol
Exact Mass437.09
IUPAC Name2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-(2-sulfanylethylcarbamoyl)benzoic acid
SMILESO=C(NCCS)c1ccc(C2c3ccc(O)cc3Oc3cc(O)ccc32)c(C(=O)O)c1
InChIInChI=1S/C23H19NO6S/c25-13-2-5-16-19(10-13)30-20-11-14(26)3-6-17(20)21(16)15-4-1-12(9-18(15)23(28)29)22(27)24-7-8-31/h1-6,9-11,21,25-26,31H,7-8H2,(H,24,27)(H,28,29)
InChIKeyRYYBFCLNDAOHKD-UHFFFAOYSA-N
XLogP3.74
TPSA116.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
CID 90751476
(2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3,6-dihydroxy-9H-xanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]butanedioic acid
CID 91531373
5-carbamoyl-2-(3,6-diamino-9H-xanthen-9-yl)benzoic acid
CID 90296570
2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[7-oxo-5-[2-[2-[2-[2-[3-oxo-3-[[1-[3-oxo-3-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]propoxy]-3-[3-oxo-6-[2-(2-propoxyethoxy)ethoxy]hexoxy]-2-[[3-oxo-6-[2-(2-propoxyethoxy)ethoxy]hexoxy]methyl]propan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]octyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid
CID 158042176
methyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
CID 15100211
sodium 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
CID 23678816
5-(2-aminoethylcarbamoyl)-2-(6-hydroxy-3H-xanthen-9-yl)benzoic acid
CID 126748251
3-iodo-N-(2-sulfanylethyl)benzamide
CID 130616001
N-[(5S)-5-amino-6-oxo-6-(4-sulfanylbutylamino)hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
CID 102365656
2-hydroxy-4-(propylcarbamoyl)benzoic acid
CID 162361701
3-[(2-bromo-2-phenylacetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
CID 91482302
N-[2-(carbamoylamino)ethyl]-3-hydroxybenzamide
CID 83120683

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-(2-sulfanylethylcarbamoyl)benzoic acid?
The IUPAC name of 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-(2-sulfanylethylcarbamoyl)benzoic acid (CID 177097736) is 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-(2-sulfanylethylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-(2-sulfanylethylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-(2-sulfanylethylcarbamoyl)benzoic acid is O=C(NCCS)c1ccc(C2c3ccc(O)cc3Oc3cc(O)ccc32)c(C(=O)O)c1.
What is the InChIKey of 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-(2-sulfanylethylcarbamoyl)benzoic acid?
The InChIKey is RYYBFCLNDAOHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO6S/c25-13-2-5-16-19(10-13)30-20-11-14(26)3-6-17(20)21(16)15-4-1-12(9-18(15)23(28)29)22(27)24-7-8-31/h1-6,9-11,21,25-26,31H,7-8H2,(H,24,27)(H,28,29).
What are the key properties of 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-(2-sulfanylethylcarbamoyl)benzoic acid?
2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-(2-sulfanylethylcarbamoyl)benzoic acid has a molecular weight of 437.47 g/mol, XLogP of 3.74, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-(2-sulfanylethylcarbamoyl)benzoic acid is sourced from PubChem (CID 177097736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).