lithium 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate

C12H16LiNO2S — CID 119032078

IUPAClithium 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
SMILESCC(C)(C)C1CCc2nc(C(=O)[O-])sc2C1.[Li+]
InChIInChI=1S/C12H17NO2S.Li/c1-12(2,3)7-4-5-8-9(6-7)16-10(13-8)11(14)15;/h7H,4-6H2,1-3H3,(H,14,15);/q;+1/p-1
InChIKeyZTFVEGWLPHALNI-UHFFFAOYSA-M
MW245.27 g/mol
LogP-1.34
Rot. Bonds1

About lithium 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate

lithium 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate (PubChem CID 119032078) has the molecular formula C12H16LiNO2S and a molecular weight of 245.27 g/mol. Its IUPAC name is lithium 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate.

Molecular Properties

Compound Namelithium 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
PubChem CID119032078
Molecular FormulaC12H16LiNO2S
Molecular Weight245.27 g/mol
Exact Mass245.11
IUPAC Namelithium 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
SMILESCC(C)(C)C1CCc2nc(C(=O)[O-])sc2C1.[Li+]
InChIInChI=1S/C12H17NO2S.Li/c1-12(2,3)7-4-5-8-9(6-7)16-10(13-8)11(14)15;/h7H,4-6H2,1-3H3,(H,14,15);/q;+1/p-1
InChIKeyZTFVEGWLPHALNI-UHFFFAOYSA-M
XLogP-1.34
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 5-1.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze lithium 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate with MolForge

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Related Compounds

6-Methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
CID 62929838
6,6-Dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
CID 64400562
Sodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
CID 75412210
Lithium(1+) ion 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
CID 137965879
6-Methyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2-carboxylic acid
CID 79566783
Ethyl 6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
CID 55106439
3-Thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-4-carboxylic acid
CID 58267001
(6-Propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanol
CID 62924311
ethyl 6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-2-carboxylate
CID 64417615
4,5,6,7-Tetrahydro-6,6-dimethyl-2-benzothiazolecarboxylic acid
CID 67017808
4-(Cyclobutylmethyl)-5-ethyl-1,3-thiazole-2-carboxylic acid
CID 121344335
6-Tert-butyl-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 130511743

Frequently Asked Questions

What is the IUPAC name of lithium 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate?
The IUPAC name of lithium 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate (CID 119032078) is lithium 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate.
What is the SMILES notation for lithium 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate?
The canonical SMILES for lithium 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate is CC(C)(C)C1CCc2nc(C(=O)[O-])sc2C1.[Li+].
What is the InChIKey of lithium 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate?
The InChIKey is ZTFVEGWLPHALNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17NO2S.Li/c1-12(2,3)7-4-5-8-9(6-7)16-10(13-8)11(14)15;/h7H,4-6H2,1-3H3,(H,14,15);/q;+1/p-1.
What are the key properties of lithium 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate?
lithium 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate has a molecular weight of 245.27 g/mol, XLogP of -1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate is sourced from PubChem (CID 119032078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).