2-(6-chloro-5-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid

C13H11ClN2O3S2 — CID 58108277

IUPAC2-(6-chloro-5-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
SMILESCC1(C)SC(c2nc3cc(O)c(Cl)cc3s2)=NC1C(=O)O
InChIInChI=1S/C13H11ClN2O3S2/c1-13(2)9(12(18)19)16-11(21-13)10-15-6-4-7(17)5(14)3-8(6)20-10/h3-4,9,17H,1-2H3,(H,18,19)
InChIKeySJFAFALKABBVRU-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.38
Rot. Bonds2

About 2-(6-chloro-5-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid

2-(6-chloro-5-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid (PubChem CID 58108277) has the molecular formula C13H11ClN2O3S2 and a molecular weight of 342.83 g/mol. Its IUPAC name is 2-(6-chloro-5-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(6-chloro-5-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
PubChem CID58108277
Molecular FormulaC13H11ClN2O3S2
Molecular Weight342.83 g/mol
Exact Mass341.99
IUPAC Name2-(6-chloro-5-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
SMILESCC1(C)SC(c2nc3cc(O)c(Cl)cc3s2)=NC1C(=O)O
InChIInChI=1S/C13H11ClN2O3S2/c1-13(2)9(12(18)19)16-11(21-13)10-15-6-4-7(17)5(14)3-8(6)20-10/h3-4,9,17H,1-2H3,(H,18,19)
InChIKeySJFAFALKABBVRU-UHFFFAOYSA-N
XLogP3.38
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-5-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(6-chloro-5-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid (CID 58108277) is 2-(6-chloro-5-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(6-chloro-5-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(6-chloro-5-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid is CC1(C)SC(c2nc3cc(O)c(Cl)cc3s2)=NC1C(=O)O.
What is the InChIKey of 2-(6-chloro-5-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid?
The InChIKey is SJFAFALKABBVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S2/c1-13(2)9(12(18)19)16-11(21-13)10-15-6-4-7(17)5(14)3-8(6)20-10/h3-4,9,17H,1-2H3,(H,18,19).
What are the key properties of 2-(6-chloro-5-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid?
2-(6-chloro-5-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid has a molecular weight of 342.83 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 58108277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).