5-(1,3-benzothiazol-2-yl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)pentanamide

C20H22N2O4S2 — CID 55383684

IUPAC5-(1,3-benzothiazol-2-yl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)pentanamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)CCCCc2nc3ccccc3s2)c1
InChIInChI=1S/C20H22N2O4S2/c1-2-28(25,26)14-11-12-17(23)16(13-14)21-19(24)9-5-6-10-20-22-15-7-3-4-8-18(15)27-20/h3-4,7-8,11-13,23H,2,5-6,9-10H2,1H3,(H,21,24)
InChIKeyZEXBLGPFLQDBQR-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.15
Rot. Bonds8

About 5-(1,3-benzothiazol-2-yl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)pentanamide

5-(1,3-benzothiazol-2-yl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)pentanamide (PubChem CID 55383684) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)pentanamide.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)pentanamide
PubChem CID55383684
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name5-(1,3-benzothiazol-2-yl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)pentanamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)CCCCc2nc3ccccc3s2)c1
InChIInChI=1S/C20H22N2O4S2/c1-2-28(25,26)14-11-12-17(23)16(13-14)21-19(24)9-5-6-10-20-22-15-7-3-4-8-18(15)27-20/h3-4,7-8,11-13,23H,2,5-6,9-10H2,1H3,(H,21,24)
InChIKeyZEXBLGPFLQDBQR-UHFFFAOYSA-N
XLogP4.15
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pentanamide
CID 9039379
4-(1,3-benzothiazol-2-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]butanamide
CID 8896882
5-(1,3-benzothiazol-2-yl)-N-(2,5-dimethylphenyl)pentanamide
CID 40710369
4-(1,3-benzothiazol-2-yl)-N-naphthalen-1-ylbutanamide
CID 26087329
2-[4-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-3-methylphenoxy]acetic acid
CID 119231471
5-(1,3-benzothiazol-2-yl)-N-(3,5-difluorophenyl)pentanamide
CID 24530018
methyl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methylbenzoate
CID 9378208
4-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylphenyl)butanamide
CID 26290774
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
2-[3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]phenyl]acetic acid
CID 119351780
4-(1,3-benzothiazol-2-yl)-N-[2-(difluoromethylsulfonyl)phenyl]butanamide
CID 55340208
5-(1,3-benzothiazol-2-yl)-N-[2-(ethylamino)ethyl]pentanamide
CID 119504813

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)pentanamide?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)pentanamide (CID 55383684) is 5-(1,3-benzothiazol-2-yl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)pentanamide.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)pentanamide?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)pentanamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)CCCCc2nc3ccccc3s2)c1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)pentanamide?
The InChIKey is ZEXBLGPFLQDBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-2-28(25,26)14-11-12-17(23)16(13-14)21-19(24)9-5-6-10-20-22-15-7-3-4-8-18(15)27-20/h3-4,7-8,11-13,23H,2,5-6,9-10H2,1H3,(H,21,24).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)pentanamide?
5-(1,3-benzothiazol-2-yl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)pentanamide has a molecular weight of 418.54 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)pentanamide is sourced from PubChem (CID 55383684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).