sodium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate

C9H5ClNNaO3S — CID 23662536

IUPACsodium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESO=C([O-])Cn1c(=O)sc2cccc(Cl)c21.[Na+]
InChIInChI=1S/C9H6ClNO3S.Na/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6;/h1-3H,4H2,(H,12,13);/q;+1/p-1
InChIKeySOJNIFANAIIRLQ-UHFFFAOYSA-M
MW265.65 g/mol
LogP-2.53
Rot. Bonds2

About sodium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate

sodium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate (PubChem CID 23662536) has the molecular formula C9H5ClNNaO3S and a molecular weight of 265.65 g/mol. Its IUPAC name is sodium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namesodium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
PubChem CID23662536
Molecular FormulaC9H5ClNNaO3S
Molecular Weight265.65 g/mol
Exact Mass264.96
IUPAC Namesodium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESO=C([O-])Cn1c(=O)sc2cccc(Cl)c21.[Na+]
InChIInChI=1S/C9H6ClNO3S.Na/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6;/h1-3H,4H2,(H,12,13);/q;+1/p-1
InChIKeySOJNIFANAIIRLQ-UHFFFAOYSA-M
XLogP-2.53
TPSA62.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.65
LogP ≤ 5-2.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benazolin
CID 19662
Benazolin-ethyl
CID 3034351
Chlobenthiazone
CID 173964
(2-oxo-1,3-benzothiazol-3(2H)-yl)acetic acid
CID 704583
2(3H)-Benzothiazolone, 4-chloro-3-ethyl-
CID 676574
Benazolin-potassium
CID 23703973
Ethyl 5-chloro-2-oxo-2H-benzothiazole-3-acetate
CID 14221219
1-Methoxyethyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 4290555
4-Chlorooxobenzothiazolin 3-yl-acetic acid
CID 18354181
Ethyl 2-(7-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 29920636
Benazolin-dimethylammonium
CID 170071
Benazolin-ethyl Impurity 4
CID 13040939

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of sodium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate (CID 23662536) is sodium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for sodium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for sodium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate is O=C([O-])Cn1c(=O)sc2cccc(Cl)c21.[Na+].
What is the InChIKey of sodium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The InChIKey is SOJNIFANAIIRLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6ClNO3S.Na/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6;/h1-3H,4H2,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
sodium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate has a molecular weight of 265.65 g/mol, XLogP of -2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 23662536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).