2-[2-(1,3-benzothiazol-2-yl)-4-(2-methylpropanoylamino)phenoxy]acetic acid

C19H18N2O4S — CID 28691810

IUPAC2-[2-(1,3-benzothiazol-2-yl)-4-(2-methylpropanoylamino)phenoxy]acetic acid
SMILESCC(C)C(=O)Nc1ccc(OCC(=O)O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C19H18N2O4S/c1-11(2)18(24)20-12-7-8-15(25-10-17(22)23)13(9-12)19-21-14-5-3-4-6-16(14)26-19/h3-9,11H,10H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyPVTLRTUBYFSZGT-UHFFFAOYSA-N
MW370.43 g/mol
LogP4.02
Rot. Bonds6

About 2-[2-(1,3-benzothiazol-2-yl)-4-(2-methylpropanoylamino)phenoxy]acetic acid

2-[2-(1,3-benzothiazol-2-yl)-4-(2-methylpropanoylamino)phenoxy]acetic acid (PubChem CID 28691810) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)-4-(2-methylpropanoylamino)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)-4-(2-methylpropanoylamino)phenoxy]acetic acid
PubChem CID28691810
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)-4-(2-methylpropanoylamino)phenoxy]acetic acid
SMILESCC(C)C(=O)Nc1ccc(OCC(=O)O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C19H18N2O4S/c1-11(2)18(24)20-12-7-8-15(25-10-17(22)23)13(9-12)19-21-14-5-3-4-6-16(14)26-19/h3-9,11H,10H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyPVTLRTUBYFSZGT-UHFFFAOYSA-N
XLogP4.02
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-acetamido-2-(1,3-benzothiazol-2-yl)phenoxy]acetic acid
CID 28692152
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3530730
2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 2101991
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-methylpropanamide
CID 17110415
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-hydroxyacetamide
CID 136679112
(2R)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-phenoxypropanamide
CID 1107338
N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3334302
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4-dimethoxybenzamide
CID 1363526
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide
CID 3744571
1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2-ethoxyphenyl)urea
CID 50824816
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide
CID 136948201
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide
CID 2263777

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)-4-(2-methylpropanoylamino)phenoxy]acetic acid?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)-4-(2-methylpropanoylamino)phenoxy]acetic acid (CID 28691810) is 2-[2-(1,3-benzothiazol-2-yl)-4-(2-methylpropanoylamino)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)-4-(2-methylpropanoylamino)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)-4-(2-methylpropanoylamino)phenoxy]acetic acid is CC(C)C(=O)Nc1ccc(OCC(=O)O)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)-4-(2-methylpropanoylamino)phenoxy]acetic acid?
The InChIKey is PVTLRTUBYFSZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-11(2)18(24)20-12-7-8-15(25-10-17(22)23)13(9-12)19-21-14-5-3-4-6-16(14)26-19/h3-9,11H,10H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)-4-(2-methylpropanoylamino)phenoxy]acetic acid?
2-[2-(1,3-benzothiazol-2-yl)-4-(2-methylpropanoylamino)phenoxy]acetic acid has a molecular weight of 370.43 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)-4-(2-methylpropanoylamino)phenoxy]acetic acid is sourced from PubChem (CID 28691810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).