ethyl 2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate

C12H14N2O2S2 — CID 80569337

IUPACethyl 2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NCc2sccc2C)n1
InChIInChI=1S/C12H14N2O2S2/c1-3-16-11(15)9-7-18-12(14-9)13-6-10-8(2)4-5-17-10/h4-5,7H,3,6H2,1-2H3,(H,13,14)
InChIKeyACLLOBCYQUVFNJ-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.30
Rot. Bonds5

About ethyl 2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate

ethyl 2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate (PubChem CID 80569337) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is ethyl 2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate
PubChem CID80569337
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Nameethyl 2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NCc2sccc2C)n1
InChIInChI=1S/C12H14N2O2S2/c1-3-16-11(15)9-7-18-12(14-9)13-6-10-8(2)4-5-17-10/h4-5,7H,3,6H2,1-2H3,(H,13,14)
InChIKeyACLLOBCYQUVFNJ-UHFFFAOYSA-N
XLogP3.30
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(4-bromophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 80567799
ethyl 2-[(5-ethylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106006503
ethyl 2-(pyridin-2-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 80567880
ethyl 2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 80567979
ethyl 2-[(3-ethyl-2-pyridinyl)methylamino]-1,3-thiazole-4-carboxylate
CID 82746082
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
ethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43139256
ethyl 2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106378348
ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
CID 78907467
ethyl 2-[[3-(methylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylate
CID 80568319
ethyl 2-[(1-propan-2-ylcyclopropyl)methylamino]-1,3-thiazole-4-carboxylate
CID 114114672
methyl 2-(1,3-thiazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 115423892

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate (CID 80569337) is ethyl 2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NCc2sccc2C)n1.
What is the InChIKey of ethyl 2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is ACLLOBCYQUVFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-3-16-11(15)9-7-18-12(14-9)13-6-10-8(2)4-5-17-10/h4-5,7H,3,6H2,1-2H3,(H,13,14).
What are the key properties of ethyl 2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate?
ethyl 2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 282.39 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 80569337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).