sodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate

C8H8NNaO2S — CID 75412210

IUPACsodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
SMILESO=C([O-])c1nc2c(s1)CCCC2.[Na+]
InChIInChI=1S/C8H9NO2S.Na/c10-8(11)7-9-5-3-1-2-4-6(5)12-7;/h1-4H2,(H,10,11);/q;+1/p-1
InChIKeyYKPJOBPJOJLDRP-UHFFFAOYSA-M
MW205.21 g/mol
LogP-2.61
Rot. Bonds1

About sodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate

sodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate (PubChem CID 75412210) has the molecular formula C8H8NNaO2S and a molecular weight of 205.21 g/mol. Its IUPAC name is sodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate.

Molecular Properties

Compound Namesodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
PubChem CID75412210
Molecular FormulaC8H8NNaO2S
Molecular Weight205.21 g/mol
Exact Mass205.02
IUPAC Namesodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
SMILESO=C([O-])c1nc2c(s1)CCCC2.[Na+]
InChIInChI=1S/C8H9NO2S.Na/c10-8(11)7-9-5-3-1-2-4-6(5)12-7;/h1-4H2,(H,10,11);/q;+1/p-1
InChIKeyYKPJOBPJOJLDRP-UHFFFAOYSA-M
XLogP-2.61
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 5-2.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5,6,7-Tetrahydro-1,3-benzothiazole-2-carbaldehyde
CID 23301518
(4,5,6,7-Tetrahydro-1,3-benzothiazol-2-yl)methanol
CID 46784931
Lithium(1+) ion 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
CID 119032078
Lithium(1+) ion 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
CID 137965879
4,5,6,7-Tetrahydro-1,3-benzothiazole-2-carboxylic acid
CID 4362579
4,5,6,7-Tetrahydro-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 69956630
6-Methyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2-carboxylic acid
CID 79566783
ethyl 6,6-difluoro-5,7-dihydro-4H-1,3-benzothiazole-2-carboxylate
CID 176218320
2-Propanone, 1-(4,5,6,7-tetrahydro-2-benzothiazolyl)-
CID 13162396
7-Fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
CID 83853775
7-Fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
CID 84721336
7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylic acid
CID 84724442

Frequently Asked Questions

What is the IUPAC name of sodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate?
The IUPAC name of sodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate (CID 75412210) is sodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate.
What is the SMILES notation for sodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate?
The canonical SMILES for sodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate is O=C([O-])c1nc2c(s1)CCCC2.[Na+].
What is the InChIKey of sodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate?
The InChIKey is YKPJOBPJOJLDRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO2S.Na/c10-8(11)7-9-5-3-1-2-4-6(5)12-7;/h1-4H2,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate?
sodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate has a molecular weight of 205.21 g/mol, XLogP of -2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate is sourced from PubChem (CID 75412210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).