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

C20H24N4O4S — CID 135445779

IUPACethyl 5-[2-(3,4-dimethoxyphenyl)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/c3ccc(OC)c(OC)c3)SC2)c1C
InChIInChI=1S/C20H24N4O4S/c1-6-28-19(25)17-11(2)18(21-12(17)3)14-10-29-20(24-23-14)22-13-7-8-15(26-4)16(9-13)27-5/h7-9,21H,6,10H2,1-5H3,(H,22,24)
InChIKeyAAYRZIKBRCROKM-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.55
Rot. Bonds6

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

ethyl 5-[2-(3,4-dimethoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 135445779) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is ethyl 5-[2-(3,4-dimethoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3,4-dimethoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID135445779
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Nameethyl 5-[2-(3,4-dimethoxyphenyl)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/c3ccc(OC)c(OC)c3)SC2)c1C
InChIInChI=1S/C20H24N4O4S/c1-6-28-19(25)17-11(2)18(21-12(17)3)14-10-29-20(24-23-14)22-13-7-8-15(26-4)16(9-13)27-5/h7-9,21H,6,10H2,1-5H3,(H,22,24)
InChIKeyAAYRZIKBRCROKM-UHFFFAOYSA-N
XLogP3.55
TPSA97.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3,4-dimethoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 135445779) is ethyl 5-[2-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3,4-dimethoxyphenyl)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/c3ccc(OC)c(OC)c3)SC2)c1C.
What is the InChIKey of ethyl 5-[2-(3,4-dimethoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is AAYRZIKBRCROKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-6-28-19(25)17-11(2)18(21-12(17)3)14-10-29-20(24-23-14)22-13-7-8-15(26-4)16(9-13)27-5/h7-9,21H,6,10H2,1-5H3,(H,22,24).
What are the key properties of ethyl 5-[2-(3,4-dimethoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(3,4-dimethoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3,4-dimethoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135445779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).