2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid

C17H14N2O4S — CID 5303623

IUPAC2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C17H14N2O4S/c20-15(9-23-10-16(21)22)18-12-7-5-11(6-8-12)17-19-13-3-1-2-4-14(13)24-17/h1-8H,9-10H2,(H,18,20)(H,21,22)
InChIKeyMAIKOKPHVIAIFD-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.00
Rot. Bonds6

About 2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid

2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid (PubChem CID 5303623) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid
PubChem CID5303623
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C17H14N2O4S/c20-15(9-23-10-16(21)22)18-12-7-5-11(6-8-12)17-19-13-3-1-2-4-14(13)24-17/h1-8H,9-10H2,(H,18,20)(H,21,22)
InChIKeyMAIKOKPHVIAIFD-UHFFFAOYSA-N
XLogP3.00
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(benzylamino)acetamide
CID 155808483
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylbutanamide
CID 2216354
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 7919369
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
CID 168524270
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide
CID 1344774
N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-bromopentanamide
CID 68701204
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 885171
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 17359922
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1343042
3-(benzenesulfonamido)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide
CID 112764595
2-ethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2162977
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide
CID 9349652

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid (CID 5303623) is 2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid?
The InChIKey is MAIKOKPHVIAIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c20-15(9-23-10-16(21)22)18-12-7-5-11(6-8-12)17-19-13-3-1-2-4-14(13)24-17/h1-8H,9-10H2,(H,18,20)(H,21,22).
What are the key properties of 2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid?
2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid has a molecular weight of 342.38 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 5303623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).