1-[4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]pyrrolidin-2-one

C20H20N4O2S — CID 135840312

IUPAC1-[4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]pyrrolidin-2-one
SMILESCOc1ccccc1/N=C1/NN=C(c2ccc(N3CCCC3=O)cc2)CS1
InChIInChI=1S/C20H20N4O2S/c1-26-18-6-3-2-5-16(18)21-20-23-22-17(13-27-20)14-8-10-15(11-9-14)24-12-4-7-19(24)25/h2-3,5-6,8-11H,4,7,12-13H2,1H3,(H,21,23)
InChIKeyNRUYWWGPUKWURN-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.55
Rot. Bonds4

About 1-[4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]pyrrolidin-2-one

1-[4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]pyrrolidin-2-one (PubChem CID 135840312) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]pyrrolidin-2-one
PubChem CID135840312
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name1-[4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]pyrrolidin-2-one
SMILESCOc1ccccc1/N=C1/NN=C(c2ccc(N3CCCC3=O)cc2)CS1
InChIInChI=1S/C20H20N4O2S/c1-26-18-6-3-2-5-16(18)21-20-23-22-17(13-27-20)14-8-10-15(11-9-14)24-12-4-7-19(24)25/h2-3,5-6,8-11H,4,7,12-13H2,1H3,(H,21,23)
InChIKeyNRUYWWGPUKWURN-UHFFFAOYSA-N
XLogP3.55
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
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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Related Compounds

5-(4-methylsulfonylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135558564
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
2-methoxy-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7686423
5-[4-[(2R)-butan-2-yl]phenyl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135556764
N'-(2-methoxyphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679226
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111339037
1-[4-(1H-pyrazol-5-yl)phenyl]pyrrolidin-2-one
CID 175851778
1-(3-methoxy-4-propan-2-ylphenyl)pyrrolidin-2-one
CID 146634256
N-[2-(2-methoxyphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 22695522
2-(2-methoxyphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 8716524
N-[4-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]acetamide
CID 135512181
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111339036

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]pyrrolidin-2-one (CID 135840312) is 1-[4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]pyrrolidin-2-one is COc1ccccc1/N=C1/NN=C(c2ccc(N3CCCC3=O)cc2)CS1.
What is the InChIKey of 1-[4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]pyrrolidin-2-one?
The InChIKey is NRUYWWGPUKWURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-26-18-6-3-2-5-16(18)21-20-23-22-17(13-27-20)14-8-10-15(11-9-14)24-12-4-7-19(24)25/h2-3,5-6,8-11H,4,7,12-13H2,1H3,(H,21,23).
What are the key properties of 1-[4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]pyrrolidin-2-one?
1-[4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]pyrrolidin-2-one has a molecular weight of 380.47 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 135840312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).