N-(2-hydroxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

C16H14N2O5S — CID 835181

IUPACN-(2-hydroxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1O
InChIInChI=1S/C16H14N2O5S/c19-13-7-3-2-6-12(13)17-15(20)9-10-18-16(21)11-5-1-4-8-14(11)24(18,22)23/h1-8,19H,9-10H2,(H,17,20)
InChIKeyCSLZPNHVWCNALW-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.57
Rot. Bonds4

About N-(2-hydroxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

N-(2-hydroxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 835181) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is N-(2-hydroxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(2-hydroxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID835181
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC NameN-(2-hydroxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1O
InChIInChI=1S/C16H14N2O5S/c19-13-7-3-2-6-12(13)17-15(20)9-10-18-16(21)11-5-1-4-8-14(11)24(18,22)23/h1-8,19H,9-10H2,(H,17,20)
InChIKeyCSLZPNHVWCNALW-UHFFFAOYSA-N
XLogP1.57
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-(2-hydroxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 835181) is N-(2-hydroxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-(2-hydroxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-(2-hydroxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1O.
What is the InChIKey of N-(2-hydroxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is CSLZPNHVWCNALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S/c19-13-7-3-2-6-12(13)17-15(20)9-10-18-16(21)11-5-1-4-8-14(11)24(18,22)23/h1-8,19H,9-10H2,(H,17,20).
What are the key properties of N-(2-hydroxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
N-(2-hydroxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 346.36 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 835181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).