ethyl 5-acetyl-2-(thian-4-ylmethylamino)-1,3-thiazole-4-carboxylate

C14H20N2O3S2 — CID 107378342

IUPACethyl 5-acetyl-2-(thian-4-ylmethylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCC2CCSCC2)sc1C(C)=O
InChIInChI=1S/C14H20N2O3S2/c1-3-19-13(18)11-12(9(2)17)21-14(16-11)15-8-10-4-6-20-7-5-10/h10H,3-8H2,1-2H3,(H,15,16)
InChIKeyGVXGGVJDJMWJDL-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.08
Rot. Bonds6

About ethyl 5-acetyl-2-(thian-4-ylmethylamino)-1,3-thiazole-4-carboxylate

ethyl 5-acetyl-2-(thian-4-ylmethylamino)-1,3-thiazole-4-carboxylate (PubChem CID 107378342) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is ethyl 5-acetyl-2-(thian-4-ylmethylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-(thian-4-ylmethylamino)-1,3-thiazole-4-carboxylate
PubChem CID107378342
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Nameethyl 5-acetyl-2-(thian-4-ylmethylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCC2CCSCC2)sc1C(C)=O
InChIInChI=1S/C14H20N2O3S2/c1-3-19-13(18)11-12(9(2)17)21-14(16-11)15-8-10-4-6-20-7-5-10/h10H,3-8H2,1-2H3,(H,15,16)
InChIKeyGVXGGVJDJMWJDL-UHFFFAOYSA-N
XLogP3.08
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-acetyl-2-[(5-oxopyrrolidin-2-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 107377989
ethyl 2-(cyclopropylmethylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526353
ethyl 5-acetyl-2-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylate
CID 107378177
ethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate
CID 106241485
ethyl 5-methyl-2-[(4-methylcyclohexyl)methylamino]-1,3-thiazole-4-carboxylate
CID 116526837
ethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate
CID 107378230
ethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 107377556
ethyl 5-acetyl-2-(3-sulfamoylpropylamino)-1,3-thiazole-4-carboxylate
CID 107377433
ethyl 5-acetyl-2-[amino(cyclopropyl)methyl]-1,3-thiazole-4-carboxylate
CID 107380026
ethyl 5-acetyl-2-(piperidin-1-ylamino)-1,3-thiazole-4-carboxylate
CID 107378211
ethyl 5-acetyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106411446
ethyl 5-methyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 116526599

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-(thian-4-ylmethylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-(thian-4-ylmethylamino)-1,3-thiazole-4-carboxylate (CID 107378342) is ethyl 5-acetyl-2-(thian-4-ylmethylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-(thian-4-ylmethylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-(thian-4-ylmethylamino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(NCC2CCSCC2)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-(thian-4-ylmethylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is GVXGGVJDJMWJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-3-19-13(18)11-12(9(2)17)21-14(16-11)15-8-10-4-6-20-7-5-10/h10H,3-8H2,1-2H3,(H,15,16).
What are the key properties of ethyl 5-acetyl-2-(thian-4-ylmethylamino)-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-(thian-4-ylmethylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 328.46 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-(thian-4-ylmethylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107378342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).