3-[5-chloro-2-[(hydroxyamino)methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C11H15ClN2O4S2 — CID 174420216

IUPAC3-[5-chloro-2-[(hydroxyamino)methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1c2cc(Cl)ccc2SC1CNO
InChIInChI=1S/C11H15ClN2O4S2/c12-8-2-3-10-9(6-8)14(11(19-10)7-13-15)4-1-5-20(16,17)18/h2-3,6,11,13,15H,1,4-5,7H2,(H,16,17,18)
InChIKeyXIMWVLJFENVEFB-UHFFFAOYSA-N
MW338.84 g/mol
LogP1.83
Rot. Bonds6

About 3-[5-chloro-2-[(hydroxyamino)methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[5-chloro-2-[(hydroxyamino)methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 174420216) has the molecular formula C11H15ClN2O4S2 and a molecular weight of 338.84 g/mol. Its IUPAC name is 3-[5-chloro-2-[(hydroxyamino)methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[(hydroxyamino)methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
PubChem CID174420216
Molecular FormulaC11H15ClN2O4S2
Molecular Weight338.84 g/mol
Exact Mass338.02
IUPAC Name3-[5-chloro-2-[(hydroxyamino)methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1c2cc(Cl)ccc2SC1CNO
InChIInChI=1S/C11H15ClN2O4S2/c12-8-2-3-10-9(6-8)14(11(19-10)7-13-15)4-1-5-20(16,17)18/h2-3,6,11,13,15H,1,4-5,7H2,(H,16,17,18)
InChIKeyXIMWVLJFENVEFB-UHFFFAOYSA-N
XLogP1.83
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Sdccgsbi-0096644.P001
CID 23708498
sodium 3-[5-chloro-2-(2-thioxopropylidene)-1,3-benzothiazol-3(2H)-yl]-1-propanesulfonate
CID 23708499
3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 13750263
[5-chloro-2-[[5-chloro-3-(sulfonatomethyl)-2H-1,3-benzothiazol-2-yl]methyl]-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]methanesulfonate
CID 20714914
3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 20736034
3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonate
CID 20818380
3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonic acid
CID 20818381
3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 23553975
4-[5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 53703281
3-[5-Chloro-2-(2-ethylbut-2-enylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 53761199
3-[5-chloro-2-(2-ethylbuta-1,3-dienyl)-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 54391716
(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate
CID 57739785

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(hydroxyamino)methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[5-chloro-2-[(hydroxyamino)methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 174420216) is 3-[5-chloro-2-[(hydroxyamino)methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-chloro-2-[(hydroxyamino)methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-chloro-2-[(hydroxyamino)methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is O=S(=O)(O)CCCN1c2cc(Cl)ccc2SC1CNO.
What is the InChIKey of 3-[5-chloro-2-[(hydroxyamino)methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The InChIKey is XIMWVLJFENVEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4S2/c12-8-2-3-10-9(6-8)14(11(19-10)7-13-15)4-1-5-20(16,17)18/h2-3,6,11,13,15H,1,4-5,7H2,(H,16,17,18).
What are the key properties of 3-[5-chloro-2-[(hydroxyamino)methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
3-[5-chloro-2-[(hydroxyamino)methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 338.84 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[(hydroxyamino)methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 174420216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).