ethyl 2,4-dimethyl-5-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-pyrrole-3-carboxylate

C18H20N4O2S — CID 135517196

IUPACethyl 2,4-dimethyl-5-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C2=NN/C(=N/c3ccccc3)SC2)c1C
InChIInChI=1S/C18H20N4O2S/c1-4-24-17(23)15-11(2)16(19-12(15)3)14-10-25-18(22-21-14)20-13-8-6-5-7-9-13/h5-9,19H,4,10H2,1-3H3,(H,20,22)
InChIKeyHKZRQNAKIFHTMK-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.54
Rot. Bonds4

About ethyl 2,4-dimethyl-5-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-pyrrole-3-carboxylate (PubChem CID 135517196) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-pyrrole-3-carboxylate
PubChem CID135517196
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Nameethyl 2,4-dimethyl-5-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C2=NN/C(=N/c3ccccc3)SC2)c1C
InChIInChI=1S/C18H20N4O2S/c1-4-24-17(23)15-11(2)16(19-12(15)3)14-10-25-18(22-21-14)20-13-8-6-5-7-9-13/h5-9,19H,4,10H2,1-3H3,(H,20,22)
InChIKeyHKZRQNAKIFHTMK-UHFFFAOYSA-N
XLogP3.54
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2,4-dimethyl-5-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-pyrrole-3-carboxylate (CID 135517196) is ethyl 2,4-dimethyl-5-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C2=NN/C(=N/c3ccccc3)SC2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-pyrrole-3-carboxylate?
The InChIKey is HKZRQNAKIFHTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-4-24-17(23)15-11(2)16(19-12(15)3)14-10-25-18(22-21-14)20-13-8-6-5-7-9-13/h5-9,19H,4,10H2,1-3H3,(H,20,22).
What are the key properties of ethyl 2,4-dimethyl-5-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-pyrrole-3-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135517196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).