N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-benzylsulfanylacetamide

C22H18N2O2S2 — CID 136637994

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-benzylsulfanylacetamide
SMILESO=C(CSCc1ccccc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C22H18N2O2S2/c25-19-11-10-16(23-21(26)14-27-13-15-6-2-1-3-7-15)12-17(19)22-24-18-8-4-5-9-20(18)28-22/h1-12,25H,13-14H2,(H,23,26)
InChIKeyPTOIVVFLMXNOSC-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.54
Rot. Bonds6

About N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-benzylsulfanylacetamide

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-benzylsulfanylacetamide (PubChem CID 136637994) has the molecular formula C22H18N2O2S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-benzylsulfanylacetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-benzylsulfanylacetamide
PubChem CID136637994
Molecular FormulaC22H18N2O2S2
Molecular Weight406.53 g/mol
Exact Mass406.08
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-benzylsulfanylacetamide
SMILESO=C(CSCc1ccccc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C22H18N2O2S2/c25-19-11-10-16(23-21(26)14-27-13-15-6-2-1-3-7-15)12-17(19)22-24-18-8-4-5-9-20(18)28-22/h1-12,25H,13-14H2,(H,23,26)
InChIKeyPTOIVVFLMXNOSC-UHFFFAOYSA-N
XLogP5.54
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-hydroxyacetamide
CID 136679112
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide
CID 136948201
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide
CID 135591872
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 135760548
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
CID 1346800
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-fluorophenyl)sulfonylacetamide
CID 135732206
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide
CID 1103996
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 17296174
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide
CID 135732210
2-benzylsulfanyl-N-naphthalen-2-ylacetamide
CID 2558119
3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
CID 141481149
1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-butylthiourea
CID 135736724

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-benzylsulfanylacetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-benzylsulfanylacetamide (CID 136637994) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-benzylsulfanylacetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-benzylsulfanylacetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-benzylsulfanylacetamide is O=C(CSCc1ccccc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-benzylsulfanylacetamide?
The InChIKey is PTOIVVFLMXNOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S2/c25-19-11-10-16(23-21(26)14-27-13-15-6-2-1-3-7-15)12-17(19)22-24-18-8-4-5-9-20(18)28-22/h1-12,25H,13-14H2,(H,23,26).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-benzylsulfanylacetamide?
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-benzylsulfanylacetamide has a molecular weight of 406.53 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-benzylsulfanylacetamide is sourced from PubChem (CID 136637994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).