ethyl 5-[2-(1-methoxypropan-2-ylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C16H24N4O3S — CID 135510439

IUPACethyl 5-[2-(1-methoxypropan-2-ylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C2=NN/C(=N/C(C)COC)SC2)c1C
InChIInChI=1S/C16H24N4O3S/c1-6-23-15(21)13-10(3)14(18-11(13)4)12-8-24-16(20-19-12)17-9(2)7-22-5/h9,18H,6-8H2,1-5H3,(H,17,20)
InChIKeyJYTHMDGAMKTFDE-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.24
Rot. Bonds6

About ethyl 5-[2-(1-methoxypropan-2-ylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-(1-methoxypropan-2-ylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 135510439) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is ethyl 5-[2-(1-methoxypropan-2-ylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(1-methoxypropan-2-ylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID135510439
Molecular FormulaC16H24N4O3S
Molecular Weight352.46 g/mol
Exact Mass352.16
IUPAC Nameethyl 5-[2-(1-methoxypropan-2-ylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C2=NN/C(=N/C(C)COC)SC2)c1C
InChIInChI=1S/C16H24N4O3S/c1-6-23-15(21)13-10(3)14(18-11(13)4)12-8-24-16(20-19-12)17-9(2)7-22-5/h9,18H,6-8H2,1-5H3,(H,17,20)
InChIKeyJYTHMDGAMKTFDE-UHFFFAOYSA-N
XLogP2.24
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 5-[2-(1-methoxypropan-2-ylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(1-methoxypropan-2-ylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(1-methoxypropan-2-ylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 135510439) is ethyl 5-[2-(1-methoxypropan-2-ylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(1-methoxypropan-2-ylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(1-methoxypropan-2-ylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C2=NN/C(=N/C(C)COC)SC2)c1C.
What is the InChIKey of ethyl 5-[2-(1-methoxypropan-2-ylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is JYTHMDGAMKTFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S/c1-6-23-15(21)13-10(3)14(18-11(13)4)12-8-24-16(20-19-12)17-9(2)7-22-5/h9,18H,6-8H2,1-5H3,(H,17,20).
What are the key properties of ethyl 5-[2-(1-methoxypropan-2-ylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(1-methoxypropan-2-ylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(1-methoxypropan-2-ylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135510439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).