2-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

C12H15N3O2S2 — CID 79392979

IUPAC2-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(N(C)Cc2cscn2)sc1C(=O)O
InChIInChI=1S/C12H15N3O2S2/c1-7(2)9-10(11(16)17)19-12(14-9)15(3)4-8-5-18-6-13-8/h5-7H,4H2,1-3H3,(H,16,17)
InChIKeyIEODQSKVEYSISA-UHFFFAOYSA-N
MW297.41 g/mol
LogP3.06
Rot. Bonds5

About 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

2-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 79392979) has the molecular formula C12H15N3O2S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID79392979
Molecular FormulaC12H15N3O2S2
Molecular Weight297.41 g/mol
Exact Mass297.06
IUPAC Name2-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(N(C)Cc2cscn2)sc1C(=O)O
InChIInChI=1S/C12H15N3O2S2/c1-7(2)9-10(11(16)17)19-12(14-9)15(3)4-8-5-18-6-13-8/h5-7H,4H2,1-3H3,(H,16,17)
InChIKeyIEODQSKVEYSISA-UHFFFAOYSA-N
XLogP3.06
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid
CID 79522285
2-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 62185365
methyl 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carboxylate
CID 80571139
6-chloro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]pyridine-3-carboxylic acid
CID 55184898
2,3-difluoro-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid
CID 107935631
6-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]pyridine-3-carboxylic acid
CID 62701330
4-cyclopropyl-N-methyl-5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)-1,3-thiazol-2-amine
CID 63916975
2-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-phenyl-1,3-thiazole-5-carbaldehyde
CID 62765919
5-amino-6-[methyl(1,3-thiazol-4-ylmethyl)amino]pyridine-2-carboxylic acid
CID 114406127
(2R)-2-amino-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 78974670
3-methyl-1-[methyl(1,3-thiazol-4-ylmethyl)amino]butan-2-one
CID 79395276
5-(ethylaminomethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1,3-thiazol-2-amine
CID 62754240

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 79392979) is 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is CC(C)c1nc(N(C)Cc2cscn2)sc1C(=O)O.
What is the InChIKey of 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is IEODQSKVEYSISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S2/c1-7(2)9-10(11(16)17)19-12(14-9)15(3)4-8-5-18-6-13-8/h5-7H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
2-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 297.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 79392979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).