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

C19H22N4O3S — CID 135512164

IUPACethyl 5-[2-(2-methoxyphenyl)imino-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/c3ccccc3OC)SC2)c1C
InChIInChI=1S/C19H22N4O3S/c1-5-26-18(24)16-11(2)17(20-12(16)3)14-10-27-19(23-22-14)21-13-8-6-7-9-15(13)25-4/h6-9,20H,5,10H2,1-4H3,(H,21,23)
InChIKeyCSDGYASODCTXAJ-UHFFFAOYSA-N
MW386.48 g/mol
LogP3.55
Rot. Bonds5

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

ethyl 5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 135512164) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is ethyl 5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID135512164
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Nameethyl 5-[2-(2-methoxyphenyl)imino-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/c3ccccc3OC)SC2)c1C
InChIInChI=1S/C19H22N4O3S/c1-5-26-18(24)16-11(2)17(20-12(16)3)14-10-27-19(23-22-14)21-13-8-6-7-9-15(13)25-4/h6-9,20H,5,10H2,1-4H3,(H,21,23)
InChIKeyCSDGYASODCTXAJ-UHFFFAOYSA-N
XLogP3.55
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 135512164) is ethyl 5-[2-(2-methoxyphenyl)imino-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-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(2-methoxyphenyl)imino-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/c3ccccc3OC)SC2)c1C.
What is the InChIKey of ethyl 5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is CSDGYASODCTXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-5-26-18(24)16-11(2)17(20-12(16)3)14-10-27-19(23-22-14)21-13-8-6-7-9-15(13)25-4/h6-9,20H,5,10H2,1-4H3,(H,21,23).
What are the key properties of ethyl 5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 386.48 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135512164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).