2-[4-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-3-methylphenoxy]acetic acid

C21H22N2O4S — CID 119231471

IUPAC2-[4-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-3-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)CCCCc1nc2ccccc2s1
InChIInChI=1S/C21H22N2O4S/c1-14-12-15(27-13-21(25)26)10-11-16(14)22-19(24)8-4-5-9-20-23-17-6-2-3-7-18(17)28-20/h2-3,6-7,10-12H,4-5,8-9,13H2,1H3,(H,22,24)(H,25,26)
InChIKeyRKWJOAUBHSYTGE-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.42
Rot. Bonds9

About 2-[4-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-3-methylphenoxy]acetic acid

2-[4-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-3-methylphenoxy]acetic acid (PubChem CID 119231471) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[4-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-3-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-3-methylphenoxy]acetic acid
PubChem CID119231471
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name2-[4-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-3-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)CCCCc1nc2ccccc2s1
InChIInChI=1S/C21H22N2O4S/c1-14-12-15(27-13-21(25)26)10-11-16(14)22-19(24)8-4-5-9-20-23-17-6-2-3-7-18(17)28-20/h2-3,6-7,10-12H,4-5,8-9,13H2,1H3,(H,22,24)(H,25,26)
InChIKeyRKWJOAUBHSYTGE-UHFFFAOYSA-N
XLogP4.42
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pentanamide
CID 9039379
5-(1,3-benzothiazol-2-yl)-N-(2,5-dimethylphenyl)pentanamide
CID 40710369
N-[3-(2-anilino-2-oxoethoxy)phenyl]-5-(1,3-benzothiazol-2-yl)pentanamide
CID 55901194
methyl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methylbenzoate
CID 9378208
3-(1,3-benzothiazol-2-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]propanehydrazide
CID 27569374
N-(2-anilino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 55958284
2-[4-(butanoylamino)-3-methylphenoxy]acetic acid
CID 119231512
2-[4-[[5-(diethylamino)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid
CID 119231553
5-(1,3-benzothiazol-2-yl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)pentanamide
CID 55383684
2-[4-[4-(2-chlorophenoxy)butanoylamino]-3-methylphenoxy]acetic acid
CID 119231408
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
4-(1,3-benzothiazol-2-yl)-N-naphthalen-1-ylbutanamide
CID 26087329

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-3-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-3-methylphenoxy]acetic acid (CID 119231471) is 2-[4-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-3-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-3-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-3-methylphenoxy]acetic acid is Cc1cc(OCC(=O)O)ccc1NC(=O)CCCCc1nc2ccccc2s1.
What is the InChIKey of 2-[4-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-3-methylphenoxy]acetic acid?
The InChIKey is RKWJOAUBHSYTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-14-12-15(27-13-21(25)26)10-11-16(14)22-19(24)8-4-5-9-20-23-17-6-2-3-7-18(17)28-20/h2-3,6-7,10-12H,4-5,8-9,13H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-[4-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-3-methylphenoxy]acetic acid?
2-[4-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-3-methylphenoxy]acetic acid has a molecular weight of 398.48 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-3-methylphenoxy]acetic acid is sourced from PubChem (CID 119231471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).