4-tert-butyl-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid

C12H14N2O2S2 — CID 114360545

IUPAC4-tert-butyl-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2nc(C(C)(C)C)c(C(=O)O)s2)cs1
InChIInChI=1S/C12H14N2O2S2/c1-6-13-7(5-17-6)10-14-9(12(2,3)4)8(18-10)11(15)16/h5H,1-4H3,(H,15,16)
InChIKeyYTRYTAHFVPNFDV-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.57
Rot. Bonds2

About 4-tert-butyl-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid

4-tert-butyl-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114360545) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID114360545
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Name4-tert-butyl-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2nc(C(C)(C)C)c(C(=O)O)s2)cs1
InChIInChI=1S/C12H14N2O2S2/c1-6-13-7(5-17-6)10-14-9(12(2,3)4)8(18-10)11(15)16/h5H,1-4H3,(H,15,16)
InChIKeyYTRYTAHFVPNFDV-UHFFFAOYSA-N
XLogP3.57
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid (CID 114360545) is 4-tert-butyl-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2nc(C(C)(C)C)c(C(=O)O)s2)cs1.
What is the InChIKey of 4-tert-butyl-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is YTRYTAHFVPNFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-6-13-7(5-17-6)10-14-9(12(2,3)4)8(18-10)11(15)16/h5H,1-4H3,(H,15,16).
What are the key properties of 4-tert-butyl-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid?
4-tert-butyl-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 282.39 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).