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

C14H18N4O2S — CID 135777118

IUPACmethyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C2=NN/C(=N/C3CC3)SC2)c1C
InChIInChI=1S/C14H18N4O2S/c1-7-11(13(19)20-3)8(2)15-12(7)10-6-21-14(18-17-10)16-9-4-5-9/h9,15H,4-6H2,1-3H3,(H,16,18)
InChIKeyLXXQRIHTWIAVKA-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.98
Rot. Bonds3

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

methyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 135777118) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is methyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID135777118
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Namemethyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C2=NN/C(=N/C3CC3)SC2)c1C
InChIInChI=1S/C14H18N4O2S/c1-7-11(13(19)20-3)8(2)15-12(7)10-6-21-14(18-17-10)16-9-4-5-9/h9,15H,4-6H2,1-3H3,(H,16,18)
InChIKeyLXXQRIHTWIAVKA-UHFFFAOYSA-N
XLogP1.98
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 methyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 135777118) is methyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C2=NN/C(=N/C3CC3)SC2)c1C.
What is the InChIKey of methyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LXXQRIHTWIAVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-7-11(13(19)20-3)8(2)15-12(7)10-6-21-14(18-17-10)16-9-4-5-9/h9,15H,4-6H2,1-3H3,(H,16,18).
What are the key properties of methyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 306.39 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135777118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).