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

C9H9N3O2S2 — CID 62754678

IUPAC2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCN(Cc1cscn1)c1ncc(C(=O)O)s1
InChIInChI=1S/C9H9N3O2S2/c1-12(3-6-4-15-5-11-6)9-10-2-7(16-9)8(13)14/h2,4-5H,3H2,1H3,(H,13,14)
InChIKeyCZKSXFHLCRXLQK-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.93
Rot. Bonds4

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

2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 62754678) has the molecular formula C9H9N3O2S2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
PubChem CID62754678
Molecular FormulaC9H9N3O2S2
Molecular Weight255.32 g/mol
Exact Mass255.01
IUPAC Name2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCN(Cc1cscn1)c1ncc(C(=O)O)s1
InChIInChI=1S/C9H9N3O2S2/c1-12(3-6-4-15-5-11-6)9-10-2-7(16-9)8(13)14/h2,4-5H,3H2,1H3,(H,13,14)
InChIKeyCZKSXFHLCRXLQK-UHFFFAOYSA-N
XLogP1.93
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid (CID 62754678) is 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid is CN(Cc1cscn1)c1ncc(C(=O)O)s1.
What is the InChIKey of 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is CZKSXFHLCRXLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S2/c1-12(3-6-4-15-5-11-6)9-10-2-7(16-9)8(13)14/h2,4-5H,3H2,1H3,(H,13,14).
What are the key properties of 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid?
2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 255.32 g/mol, XLogP of 1.93, 4 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]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 62754678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).