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

C10H11ClNO3S2- — CID 20818380

IUPAC3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonate
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)/p-1
InChIKeyGSKAHANPZZRTBF-UHFFFAOYSA-M
MW292.79 g/mol
LogP2.14
Rot. Bonds4

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

3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonate (PubChem CID 20818380) has the molecular formula C10H11ClNO3S2- and a molecular weight of 292.79 g/mol. Its IUPAC name is 3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonate
PubChem CID20818380
Molecular FormulaC10H11ClNO3S2-
Molecular Weight292.79 g/mol
Exact Mass291.99
IUPAC Name3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonate
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)/p-1
InChIKeyGSKAHANPZZRTBF-UHFFFAOYSA-M
XLogP2.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-sulfonate?
The IUPAC name of 3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonate (CID 20818380) is 3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonate?
The canonical SMILES for 3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonate is O=S(=O)([O-])CCCN1CSc2ccc(Cl)cc21.
What is the InChIKey of 3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonate?
The InChIKey is GSKAHANPZZRTBF-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonate?
3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonate has a molecular weight of 292.79 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2H-1,3-benzothiazol-3-yl)propane-1-sulfonate is sourced from PubChem (CID 20818380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).