[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

C16H20N4O5S2 — CID 18292356

IUPAC[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2sc(C)nc2C)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H20N4O5S2/c1-9-6-13(20(19-9)12-4-5-27(23,24)8-12)18-14(21)7-25-16(22)15-10(2)17-11(3)26-15/h6,12H,4-5,7-8H2,1-3H3,(H,18,21)
InChIKeyXVBHCSMXRSUZJK-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.42
Rot. Bonds5

About [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 18292356) has the molecular formula C16H20N4O5S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID18292356
Molecular FormulaC16H20N4O5S2
Molecular Weight412.49 g/mol
Exact Mass412.09
IUPAC Name[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2sc(C)nc2C)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H20N4O5S2/c1-9-6-13(20(19-9)12-4-5-27(23,24)8-12)18-14(21)7-25-16(22)15-10(2)17-11(3)26-15/h6,12H,4-5,7-8H2,1-3H3,(H,18,21)
InChIKeyXVBHCSMXRSUZJK-UHFFFAOYSA-N
XLogP1.42
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-Oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 18082032
[2-Oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 40009582
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 52567950
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 52567951
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 55685999
N-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-1H-pyrazol-5-yl)-2,4-dimethylthiazole-5-carboxamide
CID 60178572
N-(2,5-dimethylpyrazol-3-yl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 133819661

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (CID 18292356) is [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is Cc1cc(NC(=O)COC(=O)c2sc(C)nc2C)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is XVBHCSMXRSUZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5S2/c1-9-6-13(20(19-9)12-4-5-27(23,24)8-12)18-14(21)7-25-16(22)15-10(2)17-11(3)26-15/h6,12H,4-5,7-8H2,1-3H3,(H,18,21).
What are the key properties of [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18292356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).