sodium 6-methoxy-1,3-benzothiazole-2-carboxylate

C9H6NNaO3S — CID 23680135

IUPACsodium 6-methoxy-1,3-benzothiazole-2-carboxylate
SMILESCOc1ccc2nc(C(=O)[O-])sc2c1.[Na+]
InChIInChI=1S/C9H7NO3S.Na/c1-13-5-2-3-6-7(4-5)14-8(10-6)9(11)12;/h2-4H,1H3,(H,11,12);/q;+1/p-1
InChIKeyMFHMJBIDQHWWQU-UHFFFAOYSA-M
MW231.21 g/mol
LogP-2.33
Rot. Bonds2

About sodium 6-methoxy-1,3-benzothiazole-2-carboxylate

sodium 6-methoxy-1,3-benzothiazole-2-carboxylate (PubChem CID 23680135) has the molecular formula C9H6NNaO3S and a molecular weight of 231.21 g/mol. Its IUPAC name is sodium 6-methoxy-1,3-benzothiazole-2-carboxylate.

Molecular Properties

Compound Namesodium 6-methoxy-1,3-benzothiazole-2-carboxylate
PubChem CID23680135
Molecular FormulaC9H6NNaO3S
Molecular Weight231.21 g/mol
Exact Mass231.00
IUPAC Namesodium 6-methoxy-1,3-benzothiazole-2-carboxylate
SMILESCOc1ccc2nc(C(=O)[O-])sc2c1.[Na+]
InChIInChI=1S/C9H7NO3S.Na/c1-13-5-2-3-6-7(4-5)14-8(10-6)9(11)12;/h2-4H,1H3,(H,11,12);/q;+1/p-1
InChIKeyMFHMJBIDQHWWQU-UHFFFAOYSA-M
XLogP-2.33
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 5-2.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze sodium 6-methoxy-1,3-benzothiazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methoxy-1,3-benzothiazole-2-carboxamide
CID 539282
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate
CID 22059303
6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 20537765
(2R)-2-[[(6-methoxy-1,3-benzothiazol-2-yl)-methylsulfanylmethylidene]amino]propanoic acid
CID 71095541
5-methoxy-1,3-benzothiazole-2-carboxylic acid
CID 45077357
(6-methoxy-1,3-benzothiazol-2-yl)-methylsulfonylazanide
CID 5049707
2-(6-methoxy-1,3-benzothiazol-2-yl)-3,3-bis(methylsulfonyl)prop-2-enenitrile
CID 87142557
3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid
CID 131887333
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
CID 158604119
CID 158604119
3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea
CID 22299752
6-propan-2-yloxy-1,3-benzothiazole-2-carboxamide
CID 119085444

Frequently Asked Questions

What is the IUPAC name of sodium 6-methoxy-1,3-benzothiazole-2-carboxylate?
The IUPAC name of sodium 6-methoxy-1,3-benzothiazole-2-carboxylate (CID 23680135) is sodium 6-methoxy-1,3-benzothiazole-2-carboxylate.
What is the SMILES notation for sodium 6-methoxy-1,3-benzothiazole-2-carboxylate?
The canonical SMILES for sodium 6-methoxy-1,3-benzothiazole-2-carboxylate is COc1ccc2nc(C(=O)[O-])sc2c1.[Na+].
What is the InChIKey of sodium 6-methoxy-1,3-benzothiazole-2-carboxylate?
The InChIKey is MFHMJBIDQHWWQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7NO3S.Na/c1-13-5-2-3-6-7(4-5)14-8(10-6)9(11)12;/h2-4H,1H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 6-methoxy-1,3-benzothiazole-2-carboxylate?
sodium 6-methoxy-1,3-benzothiazole-2-carboxylate has a molecular weight of 231.21 g/mol, XLogP of -2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-methoxy-1,3-benzothiazole-2-carboxylate is sourced from PubChem (CID 23680135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).