3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxyphenyl)propane-1-sulfonamide

C16H16N2O3S3 — CID 3444074

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxyphenyl)propane-1-sulfonamide
SMILESO=S(=O)(CCCSc1nc2ccccc2s1)Nc1ccccc1O
InChIInChI=1S/C16H16N2O3S3/c19-14-8-3-1-6-12(14)18-24(20,21)11-5-10-22-16-17-13-7-2-4-9-15(13)23-16/h1-4,6-9,18-19H,5,10-11H2
InChIKeyUPJAZVHUNTVDNH-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.93
Rot. Bonds7

About 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxyphenyl)propane-1-sulfonamide

3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxyphenyl)propane-1-sulfonamide (PubChem CID 3444074) has the molecular formula C16H16N2O3S3 and a molecular weight of 380.52 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxyphenyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxyphenyl)propane-1-sulfonamide
PubChem CID3444074
Molecular FormulaC16H16N2O3S3
Molecular Weight380.52 g/mol
Exact Mass380.03
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxyphenyl)propane-1-sulfonamide
SMILESO=S(=O)(CCCSc1nc2ccccc2s1)Nc1ccccc1O
InChIInChI=1S/C16H16N2O3S3/c19-14-8-3-1-6-12(14)18-24(20,21)11-5-10-22-16-17-13-7-2-4-9-15(13)23-16/h1-4,6-9,18-19H,5,10-11H2
InChIKeyUPJAZVHUNTVDNH-UHFFFAOYSA-N
XLogP3.93
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.93
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

3-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(difluoromethoxy)phenyl]propane-1-sulfonamide
CID 3869165
N-(1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonamide
CID 3760343
2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate
CID 3789139
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191456
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)butane-1-sulfonamide
CID 91005106
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine
CID 60648664
3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate
CID 156786686
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
CID 7969044
4-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylphenyl)butane-1-sulfonamide
CID 91017725

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxyphenyl)propane-1-sulfonamide?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxyphenyl)propane-1-sulfonamide (CID 3444074) is 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxyphenyl)propane-1-sulfonamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxyphenyl)propane-1-sulfonamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxyphenyl)propane-1-sulfonamide is O=S(=O)(CCCSc1nc2ccccc2s1)Nc1ccccc1O.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxyphenyl)propane-1-sulfonamide?
The InChIKey is UPJAZVHUNTVDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S3/c19-14-8-3-1-6-12(14)18-24(20,21)11-5-10-22-16-17-13-7-2-4-9-15(13)23-16/h1-4,6-9,18-19H,5,10-11H2.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxyphenyl)propane-1-sulfonamide?
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxyphenyl)propane-1-sulfonamide has a molecular weight of 380.52 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxyphenyl)propane-1-sulfonamide is sourced from PubChem (CID 3444074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).