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

C8H3N2NaO4S — CID 141165139

IUPACsodium 6-nitro-1,3-benzothiazole-2-carboxylate
SMILESO=C([O-])c1nc2ccc([N+](=O)[O-])cc2s1.[Na+]
InChIInChI=1S/C8H4N2O4S.Na/c11-8(12)7-9-5-2-1-4(10(13)14)3-6(5)15-7;/h1-3H,(H,11,12);/q;+1/p-1
InChIKeyDZOWVXJQABXHNI-UHFFFAOYSA-M
MW246.18 g/mol
LogP-2.43
Rot. Bonds2

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

sodium 6-nitro-1,3-benzothiazole-2-carboxylate (PubChem CID 141165139) has the molecular formula C8H3N2NaO4S and a molecular weight of 246.18 g/mol. Its IUPAC name is sodium 6-nitro-1,3-benzothiazole-2-carboxylate.

Molecular Properties

Compound Namesodium 6-nitro-1,3-benzothiazole-2-carboxylate
PubChem CID141165139
Molecular FormulaC8H3N2NaO4S
Molecular Weight246.18 g/mol
Exact Mass245.97
IUPAC Namesodium 6-nitro-1,3-benzothiazole-2-carboxylate
SMILESO=C([O-])c1nc2ccc([N+](=O)[O-])cc2s1.[Na+]
InChIInChI=1S/C8H4N2O4S.Na/c11-8(12)7-9-5-2-1-4(10(13)14)3-6(5)15-7;/h1-3H,(H,11,12);/q;+1/p-1
InChIKeyDZOWVXJQABXHNI-UHFFFAOYSA-M
XLogP-2.43
TPSA96.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 5-2.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitro-1,3-benzothiazole-2-carbaldehyde
CID 20510506
CID 166555407
CID 166555407
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
2-methoxy-6-nitro-1,3-benzothiazole
CID 638562
6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064
2-(6-nitro-1,3-benzothiazol-2-yl)phenol
CID 162639439
4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid
CID 5177275
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
3-[2-carboxyethyl-(6-nitro-1,3-benzothiazol-2-yl)amino]propanoic acid
CID 2852708
2-(1-chloroethyl)-6-nitro-1,3-benzothiazole
CID 119093085
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082

Frequently Asked Questions

What is the IUPAC name of sodium 6-nitro-1,3-benzothiazole-2-carboxylate?
The IUPAC name of sodium 6-nitro-1,3-benzothiazole-2-carboxylate (CID 141165139) is sodium 6-nitro-1,3-benzothiazole-2-carboxylate.
What is the SMILES notation for sodium 6-nitro-1,3-benzothiazole-2-carboxylate?
The canonical SMILES for sodium 6-nitro-1,3-benzothiazole-2-carboxylate is O=C([O-])c1nc2ccc([N+](=O)[O-])cc2s1.[Na+].
What is the InChIKey of sodium 6-nitro-1,3-benzothiazole-2-carboxylate?
The InChIKey is DZOWVXJQABXHNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H4N2O4S.Na/c11-8(12)7-9-5-2-1-4(10(13)14)3-6(5)15-7;/h1-3H,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 6-nitro-1,3-benzothiazole-2-carboxylate?
sodium 6-nitro-1,3-benzothiazole-2-carboxylate has a molecular weight of 246.18 g/mol, XLogP of -2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-nitro-1,3-benzothiazole-2-carboxylate is sourced from PubChem (CID 141165139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).