3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonic acid

C10H12ClNO3S2 — CID 20818381

IUPAC3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1CSc2ccc(Cl)cc21
InChIInChI=1S/C10H12ClNO3S2/c11-8-2-3-10-9(6-8)12(7-16-10)4-1-5-17(13,14)15/h2-3,6H,1,4-5,7H2,(H,13,14,15)
InChIKeyGSKAHANPZZRTBF-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.49
Rot. Bonds4

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

3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonic acid (PubChem CID 20818381) has the molecular formula C10H12ClNO3S2 and a molecular weight of 293.80 g/mol. Its IUPAC name is 3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonic acid
PubChem CID20818381
Molecular FormulaC10H12ClNO3S2
Molecular Weight293.80 g/mol
Exact Mass292.99
IUPAC Name3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1CSc2ccc(Cl)cc21
InChIInChI=1S/C10H12ClNO3S2/c11-8-2-3-10-9(6-8)12(7-16-10)4-1-5-17(13,14)15/h2-3,6H,1,4-5,7H2,(H,13,14,15)
InChIKeyGSKAHANPZZRTBF-UHFFFAOYSA-N
XLogP2.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonic acid (CID 20818381) is 3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonic acid is O=S(=O)(O)CCCN1CSc2ccc(Cl)cc21.
What is the InChIKey of 3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonic acid?
The InChIKey is GSKAHANPZZRTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S2/c11-8-2-3-10-9(6-8)12(7-16-10)4-1-5-17(13,14)15/h2-3,6H,1,4-5,7H2,(H,13,14,15).
What are the key properties of 3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonic acid?
3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonic acid has a molecular weight of 293.80 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonic acid is sourced from PubChem (CID 20818381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).