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

C18H19FN4O2S — CID 135561989

IUPACethyl 5-[2-(2-fluorophenyl)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/c3ccccc3F)SC2)c1C
InChIInChI=1S/C18H19FN4O2S/c1-4-25-17(24)15-10(2)16(20-11(15)3)14-9-26-18(23-22-14)21-13-8-6-5-7-12(13)19/h5-8,20H,4,9H2,1-3H3,(H,21,23)
InChIKeyKAWLSIWZHVZVOP-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.68
Rot. Bonds4

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

ethyl 5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 135561989) has the molecular formula C18H19FN4O2S and a molecular weight of 374.44 g/mol. Its IUPAC name is ethyl 5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID135561989
Molecular FormulaC18H19FN4O2S
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC Nameethyl 5-[2-(2-fluorophenyl)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/c3ccccc3F)SC2)c1C
InChIInChI=1S/C18H19FN4O2S/c1-4-25-17(24)15-10(2)16(20-11(15)3)14-9-26-18(23-22-14)21-13-8-6-5-7-12(13)19/h5-8,20H,4,9H2,1-3H3,(H,21,23)
InChIKeyKAWLSIWZHVZVOP-UHFFFAOYSA-N
XLogP3.68
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.68
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-(2-fluorophenyl)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

Related Compounds

ethyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135519857
ethyl 4-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2095979
ethyl 5-[2-(1-methoxypropan-2-ylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135510439
ethyl (5E)-5-(2-anilino-4H-1,3,4-thiadiazin-5-ylidene)-2,4-dimethylpyrrole-3-carboxylate
CID 135517196
methyl 5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135777118
Ethyl 4-(2-((1,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl)thio)acetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 16251104
ethyl (5E)-5-[2-(4-ethoxyanilino)-4H-1,3,4-thiadiazin-5-ylidene]-2,4-dimethylpyrrole-3-carboxylate
CID 135423180
(5E)-2,4-dimethyl-5-[2-(o-anisidino)-4H-1,3,4-thiadiazin-5-ylidene]pyrrole-3-carboxylic acid ethyl ester
CID 135512164
ethyl 5-[(Z)-[3-(3-fluorophenyl)-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 71496218
ethyl 5-[2-(3-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135485338
ethyl 2,4-dimethyl-5-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 71496104
ethyl 2,4-dimethyl-5-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylate
CID 71496105

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 135561989) is ethyl 5-[2-(2-fluorophenyl)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-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(2-fluorophenyl)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/c3ccccc3F)SC2)c1C.
What is the InChIKey of ethyl 5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is KAWLSIWZHVZVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2S/c1-4-25-17(24)15-10(2)16(20-11(15)3)14-9-26-18(23-22-14)21-13-8-6-5-7-12(13)19/h5-8,20H,4,9H2,1-3H3,(H,21,23).
What are the key properties of ethyl 5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135561989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).