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

C20H24N4O3S — CID 135541338

IUPACethyl 5-[2-[(4-methoxyphenyl)methylimino]-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/Cc3ccc(OC)cc3)SC2)c1C
InChIInChI=1S/C20H24N4O3S/c1-5-27-19(25)17-12(2)18(22-13(17)3)16-11-28-20(24-23-16)21-10-14-6-8-15(26-4)9-7-14/h6-9,22H,5,10-11H2,1-4H3,(H,21,24)
InChIKeyNANPKSZFTOXMGT-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.41
Rot. Bonds6

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

ethyl 5-[2-[(4-methoxyphenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 135541338) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 5-[2-[(4-methoxyphenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(4-methoxyphenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID135541338
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Nameethyl 5-[2-[(4-methoxyphenyl)methylimino]-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/Cc3ccc(OC)cc3)SC2)c1C
InChIInChI=1S/C20H24N4O3S/c1-5-27-19(25)17-12(2)18(22-13(17)3)16-11-28-20(24-23-16)21-10-14-6-8-15(26-4)9-7-14/h6-9,22H,5,10-11H2,1-4H3,(H,21,24)
InChIKeyNANPKSZFTOXMGT-UHFFFAOYSA-N
XLogP3.41
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(4-methoxyphenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[(4-methoxyphenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 135541338) is ethyl 5-[2-[(4-methoxyphenyl)methylimino]-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-[(4-methoxyphenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[(4-methoxyphenyl)methylimino]-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/Cc3ccc(OC)cc3)SC2)c1C.
What is the InChIKey of ethyl 5-[2-[(4-methoxyphenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is NANPKSZFTOXMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-5-27-19(25)17-12(2)18(22-13(17)3)16-11-28-20(24-23-16)21-10-14-6-8-15(26-4)9-7-14/h6-9,22H,5,10-11H2,1-4H3,(H,21,24).
What are the key properties of ethyl 5-[2-[(4-methoxyphenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[(4-methoxyphenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(4-methoxyphenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135541338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).