7-(2-hydroxyethylamino)-9-oxothioxanthene-3-carboxylic acid

C16H13NO4S — CID 10567335

IUPAC7-(2-hydroxyethylamino)-9-oxothioxanthene-3-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)c3cc(NCCO)ccc3sc2c1
InChIInChI=1S/C16H13NO4S/c18-6-5-17-10-2-4-13-12(8-10)15(19)11-3-1-9(16(20)21)7-14(11)22-13/h1-4,7-8,17-18H,5-6H2,(H,20,21)
InChIKeyGEGLORGOPABRED-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.52
Rot. Bonds4

About 7-(2-hydroxyethylamino)-9-oxothioxanthene-3-carboxylic acid

7-(2-hydroxyethylamino)-9-oxothioxanthene-3-carboxylic acid (PubChem CID 10567335) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is 7-(2-hydroxyethylamino)-9-oxothioxanthene-3-carboxylic acid.

Molecular Properties

Compound Name7-(2-hydroxyethylamino)-9-oxothioxanthene-3-carboxylic acid
PubChem CID10567335
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name7-(2-hydroxyethylamino)-9-oxothioxanthene-3-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)c3cc(NCCO)ccc3sc2c1
InChIInChI=1S/C16H13NO4S/c18-6-5-17-10-2-4-13-12(8-10)15(19)11-3-1-9(16(20)21)7-14(11)22-13/h1-4,7-8,17-18H,5-6H2,(H,20,21)
InChIKeyGEGLORGOPABRED-UHFFFAOYSA-N
XLogP2.52
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

7-methyl-9-oxothioxanthene-3-carboxylic acid chloride
CID 86587294
7-morpholin-4-yl-9-oxothioxanthene-3-carboxylic acid
CID 10807164
[1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid
CID 58150677
dibenzothiophene-2,8-dicarboxylic acid
CID 4739374
N-(9-oxothioxanthen-2-yl)-4-phenylbenzamide
CID 7313885
4-[2-amino-5-(2-hydroxyethylamino)phenyl]benzoic acid
CID 18371515
7-methyl-9-oxothioxanthene-3-carboxamide
CID 10730685
2-N,6-N-bis[4-(4-nitroanilino)phenyl]-9-oxothioxanthene-2,6-dicarboxamide
CID 154630138
9-oxothioxanthene-3-carboxamide
CID 10848607
3-hydroxy-2-(hydroxymethyl)-2-(9-oxothioxanthen-2-yl)propanoic acid
CID 130294797
2,2-dimethyl-N-[2-oxo-2-[(9-oxothioxanthen-2-yl)amino]ethyl]propanamide
CID 164708363
2-amino-4-(2-hydroxyethylamino)benzoic acid
CID 175322504

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxyethylamino)-9-oxothioxanthene-3-carboxylic acid?
The IUPAC name of 7-(2-hydroxyethylamino)-9-oxothioxanthene-3-carboxylic acid (CID 10567335) is 7-(2-hydroxyethylamino)-9-oxothioxanthene-3-carboxylic acid.
What is the SMILES notation for 7-(2-hydroxyethylamino)-9-oxothioxanthene-3-carboxylic acid?
The canonical SMILES for 7-(2-hydroxyethylamino)-9-oxothioxanthene-3-carboxylic acid is O=C(O)c1ccc2c(=O)c3cc(NCCO)ccc3sc2c1.
What is the InChIKey of 7-(2-hydroxyethylamino)-9-oxothioxanthene-3-carboxylic acid?
The InChIKey is GEGLORGOPABRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c18-6-5-17-10-2-4-13-12(8-10)15(19)11-3-1-9(16(20)21)7-14(11)22-13/h1-4,7-8,17-18H,5-6H2,(H,20,21).
What are the key properties of 7-(2-hydroxyethylamino)-9-oxothioxanthene-3-carboxylic acid?
7-(2-hydroxyethylamino)-9-oxothioxanthene-3-carboxylic acid has a molecular weight of 315.35 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxyethylamino)-9-oxothioxanthene-3-carboxylic acid is sourced from PubChem (CID 10567335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).