2-[(dimethylamino)methyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid

C11H12N2O2S2 — CID 82227401

IUPAC2-[(dimethylamino)methyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCN(C)Cc1nc(-c2cccs2)c(C(=O)O)s1
InChIInChI=1S/C11H12N2O2S2/c1-13(2)6-8-12-9(7-4-3-5-16-7)10(17-8)11(14)15/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyDWFFEWSHVYBQLZ-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.63
Rot. Bonds4

About 2-[(dimethylamino)methyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid

2-[(dimethylamino)methyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 82227401) has the molecular formula C11H12N2O2S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID82227401
Molecular FormulaC11H12N2O2S2
Molecular Weight268.36 g/mol
Exact Mass268.03
IUPAC Name2-[(dimethylamino)methyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCN(C)Cc1nc(-c2cccs2)c(C(=O)O)s1
InChIInChI=1S/C11H12N2O2S2/c1-13(2)6-8-12-9(7-4-3-5-16-7)10(17-8)11(14)15/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyDWFFEWSHVYBQLZ-UHFFFAOYSA-N
XLogP2.63
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methyl-2-(2-thienyl)-1,3-thiazole-5-carboxylic acid
CID 2763746
5-(2-Methyl-1,3-thiazol-4-yl)thiophene-2-carboxylic acid
CID 614467
4-(Thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20766023
2-(2,6-Difluorophenyl)-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227140
2-[(Dimethylamino)methyl]-4-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 82227417
2-[(Dimethylamino)methyl]-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 82227418
2-[(Dimethylamino)methyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 82227419
4-(3,4-Difluorophenyl)-2-[(dimethylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 82227482
2-[2-(Dimethylamino)ethyl]-4-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 82227643
2-[2-(Dimethylamino)ethyl]-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 82227645
2-[2-(Dimethylamino)ethyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 82227647
2-Thiophen-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82276873

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(dimethylamino)methyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid (CID 82227401) is 2-[(dimethylamino)methyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(dimethylamino)methyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(dimethylamino)methyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid is CN(C)Cc1nc(-c2cccs2)c(C(=O)O)s1.
What is the InChIKey of 2-[(dimethylamino)methyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is DWFFEWSHVYBQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S2/c1-13(2)6-8-12-9(7-4-3-5-16-7)10(17-8)11(14)15/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-[(dimethylamino)methyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid?
2-[(dimethylamino)methyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 268.36 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).