3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]thiophene-2-carboxylic acid

C11H12N2O2S2 — CID 63641276

IUPAC3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCN(Cc1cscn1)Cc1ccsc1C(=O)O
InChIInChI=1S/C11H12N2O2S2/c1-13(5-9-6-16-7-12-9)4-8-2-3-17-10(8)11(14)15/h2-3,6-7H,4-5H2,1H3,(H,14,15)
InChIKeyYULBBYFCOJFLLV-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.53
Rot. Bonds5

About 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]thiophene-2-carboxylic acid

3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 63641276) has the molecular formula C11H12N2O2S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID63641276
Molecular FormulaC11H12N2O2S2
Molecular Weight268.36 g/mol
Exact Mass268.03
IUPAC Name3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCN(Cc1cscn1)Cc1ccsc1C(=O)O
InChIInChI=1S/C11H12N2O2S2/c1-13(5-9-6-16-7-12-9)4-8-2-3-17-10(8)11(14)15/h2-3,6-7H,4-5H2,1H3,(H,14,15)
InChIKeyYULBBYFCOJFLLV-UHFFFAOYSA-N
XLogP2.53
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]thiophene-2-carboxylic acid (CID 63641276) is 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]thiophene-2-carboxylic acid is CN(Cc1cscn1)Cc1ccsc1C(=O)O.
What is the InChIKey of 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is YULBBYFCOJFLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S2/c1-13(5-9-6-16-7-12-9)4-8-2-3-17-10(8)11(14)15/h2-3,6-7H,4-5H2,1H3,(H,14,15).
What are the key properties of 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]thiophene-2-carboxylic acid?
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 268.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63641276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).