5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;azane;ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate

C16H22N4O5S2 — CID 158653673

IUPAC5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;azane;ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
SMILESCC(=O)c1sc(C)nc1C(N)=O.CCOC(=O)c1nc(C)sc1C(C)=O.N
InChIInChI=1S/C9H11NO3S.C7H8N2O2S.H3N/c1-4-13-9(12)7-8(5(2)11)14-6(3)10-7;1-3(10)6-5(7(8)11)9-4(2)12-6;/h4H2,1-3H3;1-2H3,(H2,8,11);1H3
InChIKeyLBNXWMCJTLSZAC-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.75
Rot. Bonds5

About 5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;azane;ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate

5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;azane;ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate (PubChem CID 158653673) has the molecular formula C16H22N4O5S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;azane;ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;azane;ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
PubChem CID158653673
Molecular FormulaC16H22N4O5S2
Molecular Weight414.51 g/mol
Exact Mass414.10
IUPAC Name5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;azane;ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
SMILESCC(=O)c1sc(C)nc1C(N)=O.CCOC(=O)c1nc(C)sc1C(C)=O.N
InChIInChI=1S/C9H11NO3S.C7H8N2O2S.H3N/c1-4-13-9(12)7-8(5(2)11)14-6(3)10-7;1-3(10)6-5(7(8)11)9-4(2)12-6;/h4H2,1-3H3;1-2H3,(H2,8,11);1H3
InChIKeyLBNXWMCJTLSZAC-UHFFFAOYSA-N
XLogP2.75
TPSA164.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 5-acetyl-2-(methylaminomethyl)-1,3-thiazole-4-carboxylate
CID 107380120
ethyl 5-acetyl-2-(2-aminopropyl)-1,3-thiazole-4-carboxylate
CID 107380163
ethyl 5-acetyl-2-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylate
CID 107378177
ethyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate
CID 59291239
ethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate
CID 106241485
ethyl 5-acetyl-2-(4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136701775
ethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate
CID 107378230
ethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 107378363
ethyl 5-acetyl-2-[amino(cyclopropyl)methyl]-1,3-thiazole-4-carboxylate
CID 107380026
ethyl 5-acetyl-2-(4-methylcyclohexyl)-1,3-thiazole-4-carboxylate
CID 107376074
ethyl 5-acetyl-2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate
CID 107376490
ethyl 5-acetyl-2-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate
CID 107376127

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;azane;ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of 5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;azane;ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate (CID 158653673) is 5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;azane;ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;azane;ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for 5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;azane;ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate is CC(=O)c1sc(C)nc1C(N)=O.CCOC(=O)c1nc(C)sc1C(C)=O.N.
What is the InChIKey of 5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;azane;ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is LBNXWMCJTLSZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S.C7H8N2O2S.H3N/c1-4-13-9(12)7-8(5(2)11)14-6(3)10-7;1-3(10)6-5(7(8)11)9-4(2)12-6;/h4H2,1-3H3;1-2H3,(H2,8,11);1H3.
What are the key properties of 5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;azane;ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate?
5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;azane;ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;azane;ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 158653673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).