2-[[(3-methyl-4-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C11H11N3O2S — CID 66380116

IUPAC2-[[(3-methyl-4-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cnccc1NCc1nc(C(=O)O)cs1
InChIInChI=1S/C11H11N3O2S/c1-7-4-12-3-2-8(7)13-5-10-14-9(6-17-10)11(15)16/h2-4,6H,5H2,1H3,(H,12,13)(H,15,16)
InChIKeyVCHCTMYRKMEZRR-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.16
Rot. Bonds4

About 2-[[(3-methyl-4-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(3-methyl-4-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66380116) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-[[(3-methyl-4-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(3-methyl-4-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66380116
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name2-[[(3-methyl-4-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cnccc1NCc1nc(C(=O)O)cs1
InChIInChI=1S/C11H11N3O2S/c1-7-4-12-3-2-8(7)13-5-10-14-9(6-17-10)11(15)16/h2-4,6H,5H2,1H3,(H,12,13)(H,15,16)
InChIKeyVCHCTMYRKMEZRR-UHFFFAOYSA-N
XLogP2.16
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372612
2-[[(5-methylpyrimidin-2-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378949
2-[[(2-methylpyrimidin-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379144
2-[(4-carbamoyl-3-methylanilino)methyl]-1,3-thiazole-4-carboxylic acid
CID 81273300
2-[[(3-carbamoyl-6-methyl-2-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381269
2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381121
2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381341
2-[[(2,4-dimethylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378977
2-[[(2,3-dimethylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380158
2-[(cinnolin-4-ylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66378744
2-[[(3-methylpyridine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379682
2-[(pyridin-3-ylsulfonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379320

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methyl-4-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(3-methyl-4-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66380116) is 2-[[(3-methyl-4-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(3-methyl-4-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(3-methyl-4-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is Cc1cnccc1NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[(3-methyl-4-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VCHCTMYRKMEZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-7-4-12-3-2-8(7)13-5-10-14-9(6-17-10)11(15)16/h2-4,6H,5H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 2-[[(3-methyl-4-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(3-methyl-4-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 249.30 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methyl-4-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66380116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).