4-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]thiophene-2-carboxylic acid

C13H15NO2S3 — CID 79140151

IUPAC4-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)c1nc(CSc2csc(C(=O)O)c2)cs1
InChIInChI=1S/C13H15NO2S3/c1-13(2,3)12-14-8(6-19-12)5-17-9-4-10(11(15)16)18-7-9/h4,6-7H,5H2,1-3H3,(H,15,16)
InChIKeyMAIXKQZRFBTHOR-UHFFFAOYSA-N
MW313.47 g/mol
LogP4.49
Rot. Bonds4

About 4-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]thiophene-2-carboxylic acid

4-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 79140151) has the molecular formula C13H15NO2S3 and a molecular weight of 313.47 g/mol. Its IUPAC name is 4-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]thiophene-2-carboxylic acid
PubChem CID79140151
Molecular FormulaC13H15NO2S3
Molecular Weight313.47 g/mol
Exact Mass313.03
IUPAC Name4-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)c1nc(CSc2csc(C(=O)O)c2)cs1
InChIInChI=1S/C13H15NO2S3/c1-13(2,3)12-14-8(6-19-12)5-17-9-4-10(11(15)16)18-7-9/h4,6-7H,5H2,1-3H3,(H,15,16)
InChIKeyMAIXKQZRFBTHOR-UHFFFAOYSA-N
XLogP4.49
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-Methyl-1,3-thiazol-4-yl)thiophene-2-carboxylic acid
CID 614467
5-[4-(Difluoromethyl)-1,3-thiazol-2-yl]thiophene-2-carboxylic acid
CID 137939066
3-Methylthiophene-2-carboxylic acid;4-(trifluoromethyl)-1,3-thiazole
CID 159130894
5-[[5-(Carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylic acid
CID 19066099
5-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]thiophene-2-carboxylic acid
CID 58112074
5-[2-(2-Methyl-1,3-thiazol-4-yl)ethyl]thiophene-2-carboxylic acid
CID 58112089
5-[2-(2-Methyl-1,3-thiazol-4-yl)ethenyl]thiophene-2-carboxylic acid
CID 70797674
4,5-Dimethylthiazole 2-thioicarboxylic acid
CID 86734074
5-Methylsulfanyl-4-(4-methyl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid
CID 91494473
4-Methylthiazole 2-thiolcarboxylic acid
CID 131710490
[1-(2,4-Dimethyl-1,3-thiazol-5-yl)ethylideneamino] thiophene-2-carboxylate
CID 1491498
[(Z)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylideneamino] thiophene-2-carboxylate
CID 5525388

Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]thiophene-2-carboxylic acid (CID 79140151) is 4-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]thiophene-2-carboxylic acid is CC(C)(C)c1nc(CSc2csc(C(=O)O)c2)cs1.
What is the InChIKey of 4-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is MAIXKQZRFBTHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S3/c1-13(2,3)12-14-8(6-19-12)5-17-9-4-10(11(15)16)18-7-9/h4,6-7H,5H2,1-3H3,(H,15,16).
What are the key properties of 4-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]thiophene-2-carboxylic acid?
4-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 313.47 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79140151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).