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

C15H20N4O2S — CID 135519857

IUPACethyl 5-(2-cyclopropylimino-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/C3CC3)SC2)c1C
InChIInChI=1S/C15H20N4O2S/c1-4-21-14(20)12-8(2)13(16-9(12)3)11-7-22-15(19-18-11)17-10-5-6-10/h10,16H,4-7H2,1-3H3,(H,17,19)
InChIKeyNEECBCIDWXRODK-UHFFFAOYSA-N
MW320.42 g/mol
LogP2.37
Rot. Bonds4

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

ethyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 135519857) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is ethyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID135519857
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Nameethyl 5-(2-cyclopropylimino-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/C3CC3)SC2)c1C
InChIInChI=1S/C15H20N4O2S/c1-4-21-14(20)12-8(2)13(16-9(12)3)11-7-22-15(19-18-11)17-10-5-6-10/h10,16H,4-7H2,1-3H3,(H,17,19)
InChIKeyNEECBCIDWXRODK-UHFFFAOYSA-N
XLogP2.37
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.37
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 ethyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 135519857) is ethyl 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 ethyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-cyclopropylimino-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/C3CC3)SC2)c1C.
What is the InChIKey of ethyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is NEECBCIDWXRODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-4-21-14(20)12-8(2)13(16-9(12)3)11-7-22-15(19-18-11)17-10-5-6-10/h10,16H,4-7H2,1-3H3,(H,17,19).
What are the key properties of ethyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 320.42 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135519857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).