2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate;2-hydroxyethyl(trimethyl)azanium

C14H19ClN2O4S — CID 167602014

IUPAC2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.O=C([O-])Cn1c(=O)sc2cccc(Cl)c21
InChIInChI=1S/C9H6ClNO3S.C5H14NO/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6;1-6(2,3)4-5-7/h1-3H,4H2,(H,12,13);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyJWGRMQZUVSXJJT-UHFFFAOYSA-M
MW346.84 g/mol
LogP0.15
Rot. Bonds4

About 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate;2-hydroxyethyl(trimethyl)azanium

2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 167602014) has the molecular formula C14H19ClN2O4S and a molecular weight of 346.84 g/mol. Its IUPAC name is 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate;2-hydroxyethyl(trimethyl)azanium
PubChem CID167602014
Molecular FormulaC14H19ClN2O4S
Molecular Weight346.84 g/mol
Exact Mass346.08
IUPAC Name2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.O=C([O-])Cn1c(=O)sc2cccc(Cl)c21
InChIInChI=1S/C9H6ClNO3S.C5H14NO/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6;1-6(2,3)4-5-7/h1-3H,4H2,(H,12,13);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyJWGRMQZUVSXJJT-UHFFFAOYSA-M
XLogP0.15
TPSA82.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 41097979
(4-nitrophenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 5210000
(4-chloro-2-oxo-1,3-benzothiazol-3-yl) acetate
CID 57256140
(2-formylphenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 44721414
(2,4-dimethylphenyl)methyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 985793
2-chloro-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187487
methyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate
CID 7153779
methyl 2-[4-chloro-2-(cyclopropanecarbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 7153708
N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 4657833
ethyl 2-[4-chloro-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41203695
methyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate
CID 7153650
ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 41204310

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate;2-hydroxyethyl(trimethyl)azanium (CID 167602014) is 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate;2-hydroxyethyl(trimethyl)azanium is C[N+](C)(C)CCO.O=C([O-])Cn1c(=O)sc2cccc(Cl)c21.
What is the InChIKey of 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is JWGRMQZUVSXJJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6ClNO3S.C5H14NO/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6;1-6(2,3)4-5-7/h1-3H,4H2,(H,12,13);7H,4-5H2,1-3H3/q;+1/p-1.
What are the key properties of 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate;2-hydroxyethyl(trimethyl)azanium?
2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 346.84 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 167602014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).