methyl 2-(1,3-thiazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate

C9H9N3O2S2 — CID 115423892

IUPACmethyl 2-(1,3-thiazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NCc2nccs2)n1
InChIInChI=1S/C9H9N3O2S2/c1-14-8(13)6-5-16-9(12-6)11-4-7-10-2-3-15-7/h2-3,5H,4H2,1H3,(H,11,12)
InChIKeyBRLBHDXEVGBPIP-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.00
Rot. Bonds4

About methyl 2-(1,3-thiazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate

methyl 2-(1,3-thiazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate (PubChem CID 115423892) has the molecular formula C9H9N3O2S2 and a molecular weight of 255.32 g/mol. Its IUPAC name is methyl 2-(1,3-thiazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-thiazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate
PubChem CID115423892
Molecular FormulaC9H9N3O2S2
Molecular Weight255.32 g/mol
Exact Mass255.01
IUPAC Namemethyl 2-(1,3-thiazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NCc2nccs2)n1
InChIInChI=1S/C9H9N3O2S2/c1-14-8(13)6-5-16-9(12-6)11-4-7-10-2-3-15-7/h2-3,5H,4H2,1H3,(H,11,12)
InChIKeyBRLBHDXEVGBPIP-UHFFFAOYSA-N
XLogP2.00
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(pyridazin-3-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 106898099
methyl 2-(2,2-dimethylbutylamino)-1,3-thiazole-4-carboxylate
CID 103466455
ethyl 2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 80569337
methyl 2-[(2,4-difluorophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 115424235
methyl 2-[2-(methanesulfonamido)ethylamino]-1,3-thiazole-4-carboxylate
CID 115423580
ethyl 2-(pyridin-2-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 80567880
methyl 2-[3-(2-methoxyethoxy)propylamino]-1,3-thiazole-4-carboxylate
CID 114098751
ethyl 2-[(3-ethyl-2-pyridinyl)methylamino]-1,3-thiazole-4-carboxylate
CID 82746082
methyl 2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-4-carboxylate
CID 115424261
methyl 2-(2-methoxyethyl)-1,3-thiazole-4-carboxylate
CID 115422665
ethyl 2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106378348
methyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
CID 106006432

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-thiazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(1,3-thiazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate (CID 115423892) is methyl 2-(1,3-thiazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(1,3-thiazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(1,3-thiazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NCc2nccs2)n1.
What is the InChIKey of methyl 2-(1,3-thiazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is BRLBHDXEVGBPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S2/c1-14-8(13)6-5-16-9(12-6)11-4-7-10-2-3-15-7/h2-3,5H,4H2,1H3,(H,11,12).
What are the key properties of methyl 2-(1,3-thiazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate?
methyl 2-(1,3-thiazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 255.32 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-thiazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115423892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).