ethyl 5-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-4-carboxylate

C12H18N2O4S2 — CID 102887589

IUPACethyl 5-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCS(=O)(=O)CC2C)sc1C
InChIInChI=1S/C12H18N2O4S2/c1-4-18-11(15)10-9(3)19-12(13-10)14-5-6-20(16,17)7-8(14)2/h8H,4-7H2,1-3H3
InChIKeyVDLSZAIQYQNVBB-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.25
Rot. Bonds3

About ethyl 5-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-4-carboxylate

ethyl 5-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 102887589) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is ethyl 5-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID102887589
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Nameethyl 5-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCS(=O)(=O)CC2C)sc1C
InChIInChI=1S/C12H18N2O4S2/c1-4-18-11(15)10-9(3)19-12(13-10)14-5-6-20(16,17)7-8(14)2/h8H,4-7H2,1-3H3
InChIKeyVDLSZAIQYQNVBB-UHFFFAOYSA-N
XLogP1.25
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-4-carboxylate (CID 102887589) is ethyl 5-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N2CCS(=O)(=O)CC2C)sc1C.
What is the InChIKey of ethyl 5-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is VDLSZAIQYQNVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-4-18-11(15)10-9(3)19-12(13-10)14-5-6-20(16,17)7-8(14)2/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 5-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-4-carboxylate?
ethyl 5-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 102887589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).