4-chloro-2-(dimethylamino)-1,3-thiazole-5-carboxylic acid

C6H7ClN2O2S — CID 80687088

IUPAC4-chloro-2-(dimethylamino)-1,3-thiazole-5-carboxylic acid
SMILESCN(C)c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C6H7ClN2O2S/c1-9(2)6-8-4(7)3(12-6)5(10)11/h1-2H3,(H,10,11)
InChIKeyDUDVJEMJQSWUCT-UHFFFAOYSA-N
MW206.65 g/mol
LogP1.56
Rot. Bonds2

About 4-chloro-2-(dimethylamino)-1,3-thiazole-5-carboxylic acid

4-chloro-2-(dimethylamino)-1,3-thiazole-5-carboxylic acid (PubChem CID 80687088) has the molecular formula C6H7ClN2O2S and a molecular weight of 206.65 g/mol. Its IUPAC name is 4-chloro-2-(dimethylamino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-(dimethylamino)-1,3-thiazole-5-carboxylic acid
PubChem CID80687088
Molecular FormulaC6H7ClN2O2S
Molecular Weight206.65 g/mol
Exact Mass205.99
IUPAC Name4-chloro-2-(dimethylamino)-1,3-thiazole-5-carboxylic acid
SMILESCN(C)c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C6H7ClN2O2S/c1-9(2)6-8-4(7)3(12-6)5(10)11/h1-2H3,(H,10,11)
InChIKeyDUDVJEMJQSWUCT-UHFFFAOYSA-N
XLogP1.56
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.65
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(dimethylamino)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-chloro-2-(dimethylamino)-1,3-thiazole-5-carboxylic acid (CID 80687088) is 4-chloro-2-(dimethylamino)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-(dimethylamino)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-(dimethylamino)-1,3-thiazole-5-carboxylic acid is CN(C)c1nc(Cl)c(C(=O)O)s1.
What is the InChIKey of 4-chloro-2-(dimethylamino)-1,3-thiazole-5-carboxylic acid?
The InChIKey is DUDVJEMJQSWUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O2S/c1-9(2)6-8-4(7)3(12-6)5(10)11/h1-2H3,(H,10,11).
What are the key properties of 4-chloro-2-(dimethylamino)-1,3-thiazole-5-carboxylic acid?
4-chloro-2-(dimethylamino)-1,3-thiazole-5-carboxylic acid has a molecular weight of 206.65 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(dimethylamino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80687088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).