methyl 5-acetyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazole-4-carboxylate

C12H16N2O5S2 — CID 106697274

IUPACmethyl 5-acetyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC2(C)CCS(=O)(=O)C2)sc1C(C)=O
InChIInChI=1S/C12H16N2O5S2/c1-7(15)9-8(10(16)19-3)13-11(20-9)14-12(2)4-5-21(17,18)6-12/h4-6H2,1-3H3,(H,13,14)
InChIKeyLRVQIGHAEVVAPG-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.12
Rot. Bonds4

About methyl 5-acetyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 106697274) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl 5-acetyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazole-4-carboxylate
PubChem CID106697274
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Namemethyl 5-acetyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC2(C)CCS(=O)(=O)C2)sc1C(C)=O
InChIInChI=1S/C12H16N2O5S2/c1-7(15)9-8(10(16)19-3)13-11(20-9)14-12(2)4-5-21(17,18)6-12/h4-6H2,1-3H3,(H,13,14)
InChIKeyLRVQIGHAEVVAPG-UHFFFAOYSA-N
XLogP1.12
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazole-4-carboxylate (CID 106697274) is methyl 5-acetyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC2(C)CCS(=O)(=O)C2)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is LRVQIGHAEVVAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c1-7(15)9-8(10(16)19-3)13-11(20-9)14-12(2)4-5-21(17,18)6-12/h4-6H2,1-3H3,(H,13,14).
What are the key properties of methyl 5-acetyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106697274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).