(2-ethyl-1,3-benzothiazol-5-yl)chloranium

C9H9ClNS+ — CID 142525849

IUPAC(2-ethyl-1,3-benzothiazol-5-yl)chloranium
SMILESCCc1nc2cc([ClH+])ccc2s1
InChIInChI=1S/C9H9ClNS/c1-2-9-11-7-5-6(10)3-4-8(7)12-9/h3-5,10H,2H2,1H3/q+1
InChIKeyIYDXZFYLCLRFTG-UHFFFAOYSA-N
MW198.70 g/mol
LogP2.55
Rot. Bonds1

About (2-ethyl-1,3-benzothiazol-5-yl)chloranium

(2-ethyl-1,3-benzothiazol-5-yl)chloranium (PubChem CID 142525849) has the molecular formula C9H9ClNS+ and a molecular weight of 198.70 g/mol. Its IUPAC name is (2-ethyl-1,3-benzothiazol-5-yl)chloranium.

Molecular Properties

Compound Name(2-ethyl-1,3-benzothiazol-5-yl)chloranium
PubChem CID142525849
Molecular FormulaC9H9ClNS+
Molecular Weight198.70 g/mol
Exact Mass198.01
IUPAC Name(2-ethyl-1,3-benzothiazol-5-yl)chloranium
SMILESCCc1nc2cc([ClH+])ccc2s1
InChIInChI=1S/C9H9ClNS/c1-2-9-11-7-5-6(10)3-4-8(7)12-9/h3-5,10H,2H2,1H3/q+1
InChIKeyIYDXZFYLCLRFTG-UHFFFAOYSA-N
XLogP2.55
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.70
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethyl-1,3-benzothiazol-5-yl)ethanone
CID 84673454
2-ethyl-1,3-benzothiazole-5-carboxylic acid
CID 59426527
2-ethyl-6-methyl-1,3-benzothiazole
CID 22899424
6-tert-butyl-2-ethyl-1,3-benzothiazole;ethane
CID 142320199
2-butyl-5-iodo-1,3-benzothiazole
CID 166963471
(5-methyl-1,3-benzothiazol-2-yl)methanamine;dihydrochloride
CID 126806025
azane;2-ethyl-1,3-benzothiazole-6-sulfonic acid
CID 174889953
3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine
CID 45095376
(2-ethyl-1,3-benzothiazol-6-yl)methanesulfonic acid
CID 174833432
2-propyl-1,3-benzothiazole-5-sulfonic acid
CID 86583204
3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
CID 82189832
N-(2-ethyl-1,3-benzothiazol-6-yl)ethanesulfonamide
CID 30153017

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-benzothiazol-5-yl)chloranium?
The IUPAC name of (2-ethyl-1,3-benzothiazol-5-yl)chloranium (CID 142525849) is (2-ethyl-1,3-benzothiazol-5-yl)chloranium.
What is the SMILES notation for (2-ethyl-1,3-benzothiazol-5-yl)chloranium?
The canonical SMILES for (2-ethyl-1,3-benzothiazol-5-yl)chloranium is CCc1nc2cc([ClH+])ccc2s1.
What is the InChIKey of (2-ethyl-1,3-benzothiazol-5-yl)chloranium?
The InChIKey is IYDXZFYLCLRFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClNS/c1-2-9-11-7-5-6(10)3-4-8(7)12-9/h3-5,10H,2H2,1H3/q+1.
What are the key properties of (2-ethyl-1,3-benzothiazol-5-yl)chloranium?
(2-ethyl-1,3-benzothiazol-5-yl)chloranium has a molecular weight of 198.70 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-benzothiazol-5-yl)chloranium is sourced from PubChem (CID 142525849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).