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

C12H12ClNO2S2 — CID 106511070

IUPAC2-tert-butyl-5-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)c(-c2ccc(Cl)s2)s1
InChIInChI=1S/C12H12ClNO2S2/c1-12(2,3)11-14-8(10(15)16)9(18-11)6-4-5-7(13)17-6/h4-5H,1-3H3,(H,15,16)
InChIKeyXTDZCHYQCMZXID-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.52
Rot. Bonds2

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

2-tert-butyl-5-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 106511070) has the molecular formula C12H12ClNO2S2 and a molecular weight of 301.82 g/mol. Its IUPAC name is 2-tert-butyl-5-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-5-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID106511070
Molecular FormulaC12H12ClNO2S2
Molecular Weight301.82 g/mol
Exact Mass301.00
IUPAC Name2-tert-butyl-5-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)c(-c2ccc(Cl)s2)s1
InChIInChI=1S/C12H12ClNO2S2/c1-12(2,3)11-14-8(10(15)16)9(18-11)6-4-5-7(13)17-6/h4-5H,1-3H3,(H,15,16)
InChIKeyXTDZCHYQCMZXID-UHFFFAOYSA-N
XLogP4.52
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chlorothiophen-2-yl)-5-phenyl-1,3-thiazole-4-carboxylic acid
CID 64715806
2-tert-butyl-5-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 106511084
5-(3-bromo-4-methylphenyl)-2-tert-butyl-1,3-thiazole-4-carboxylic acid
CID 106511009
5-amino-2-tert-butyl-1,3-thiazole-4-carboxylic acid
CID 68547853
2-amino-5-(5-ethylthiophen-2-yl)-1,3-thiazole-4-carboxylic acid
CID 106510077
3-amino-5-(5-chlorothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83035169
6-(5-chlorothiophen-2-yl)-2-propan-2-ylpyridine-3-carboxylic acid
CID 116533409
4-(5-chlorothiophen-2-yl)-2-ethyl-1,3-thiazole-5-carboxylic acid
CID 82306715
2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
CID 119187381
3-(5-chlorothiophen-2-yl)-1-methylpyrazole-5-carboxylic acid
CID 82293487
methyl 4-tert-butyl-2-(5-chlorothiophen-2-yl)-1,3-oxazole-5-carboxylate
CID 114370800
2-(5-chlorothiophen-2-yl)-1-methylbenzimidazole-5-carboxylic acid
CID 63891341

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-5-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylic acid (CID 106511070) is 2-tert-butyl-5-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-5-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-5-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylic acid is CC(C)(C)c1nc(C(=O)O)c(-c2ccc(Cl)s2)s1.
What is the InChIKey of 2-tert-butyl-5-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is XTDZCHYQCMZXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2S2/c1-12(2,3)11-14-8(10(15)16)9(18-11)6-4-5-7(13)17-6/h4-5H,1-3H3,(H,15,16).
What are the key properties of 2-tert-butyl-5-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylic acid?
2-tert-butyl-5-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 301.82 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106511070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).