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

C18H19ClN4O2S — CID 135485338

IUPACethyl 5-[2-(3-chlorophenyl)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/c3cccc(Cl)c3)SC2)c1C
InChIInChI=1S/C18H19ClN4O2S/c1-4-25-17(24)15-10(2)16(20-11(15)3)14-9-26-18(23-22-14)21-13-7-5-6-12(19)8-13/h5-8,20H,4,9H2,1-3H3,(H,21,23)
InChIKeyRNMBUROXTFEIFD-UHFFFAOYSA-N
MW390.90 g/mol
LogP4.19
Rot. Bonds4

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

ethyl 5-[2-(3-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 135485338) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is ethyl 5-[2-(3-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID135485338
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC Nameethyl 5-[2-(3-chlorophenyl)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/c3cccc(Cl)c3)SC2)c1C
InChIInChI=1S/C18H19ClN4O2S/c1-4-25-17(24)15-10(2)16(20-11(15)3)14-9-26-18(23-22-14)21-13-7-5-6-12(19)8-13/h5-8,20H,4,9H2,1-3H3,(H,21,23)
InChIKeyRNMBUROXTFEIFD-UHFFFAOYSA-N
XLogP4.19
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 54.19
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-chlorophenyl)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-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 135485338) is ethyl 5-[2-(3-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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/c3cccc(Cl)c3)SC2)c1C.
What is the InChIKey of ethyl 5-[2-(3-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is RNMBUROXTFEIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-4-25-17(24)15-10(2)16(20-11(15)3)14-9-26-18(23-22-14)21-13-7-5-6-12(19)8-13/h5-8,20H,4,9H2,1-3H3,(H,21,23).
What are the key properties of ethyl 5-[2-(3-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(3-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 390.90 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135485338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).