3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]thiophene-2-carboxylic acid

C13H16N2O2S2 — CID 103242804

IUPAC3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]thiophene-2-carboxylic acid
SMILESCc1nc(C)c(C(C)NCc2ccsc2C(=O)O)s1
InChIInChI=1S/C13H16N2O2S2/c1-7(11-8(2)15-9(3)19-11)14-6-10-4-5-18-12(10)13(16)17/h4-5,7,14H,6H2,1-3H3,(H,16,17)
InChIKeyRJHMEZMCRVCRJZ-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.37
Rot. Bonds5

About 3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]thiophene-2-carboxylic acid

3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 103242804) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]thiophene-2-carboxylic acid
PubChem CID103242804
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]thiophene-2-carboxylic acid
SMILESCc1nc(C)c(C(C)NCc2ccsc2C(=O)O)s1
InChIInChI=1S/C13H16N2O2S2/c1-7(11-8(2)15-9(3)19-11)14-6-10-4-5-18-12(10)13(16)17/h4-5,7,14H,6H2,1-3H3,(H,16,17)
InChIKeyRJHMEZMCRVCRJZ-UHFFFAOYSA-N
XLogP3.37
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[methyl-[(1S)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid
CID 164640429
3-[[Methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]thiophene-2-carboxylic acid
CID 136550671
3-[[[2-(Trifluoromethyl)-1,3-thiazol-5-yl]methylamino]methyl]thiophene-2-carboxylic acid
CID 166263888
4-Methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazole-5-carboxylic acid
CID 16641986
3-Methyl-5-[[(4-methyl-5-thiazolyl)carbonyl]amino]-2-thiophenecarboxylic acid
CID 18071779
2-[4-Methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
CID 43169937
5-[(2,4-Dimethyl-1,3-thiazole-5-carbonyl)amino]-3-methylthiophene-2-carboxylic acid
CID 43356569
3-Methyl-5-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]thiophene-2-carboxylic acid
CID 43356595
3-Methyl-5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid
CID 43356622
3-methyl-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
CID 43356678
3-[[Methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]thiophene-2-carboxylic acid
CID 55246668
5-Methyl-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
CID 55248184

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]thiophene-2-carboxylic acid (CID 103242804) is 3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]thiophene-2-carboxylic acid is Cc1nc(C)c(C(C)NCc2ccsc2C(=O)O)s1.
What is the InChIKey of 3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is RJHMEZMCRVCRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-7(11-8(2)15-9(3)19-11)14-6-10-4-5-18-12(10)13(16)17/h4-5,7,14H,6H2,1-3H3,(H,16,17).
What are the key properties of 3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]thiophene-2-carboxylic acid?
3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 296.42 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103242804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).