N-(3-chlorophenyl)-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

C19H21ClN4O2S2 — CID 135882415

IUPACN-(3-chlorophenyl)-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/c3cccc(Cl)c3)SC2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C19H21ClN4O2S2/c1-12-8-17(13(2)24(12)16-6-7-28(25,26)11-16)18-10-27-19(23-22-18)21-15-5-3-4-14(20)9-15/h3-5,8-9,16H,6-7,10-11H2,1-2H3,(H,21,23)
InChIKeyORVZHWVGWMBMHF-UHFFFAOYSA-N
MW436.99 g/mol
LogP3.85
Rot. Bonds3

About N-(3-chlorophenyl)-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-(3-chlorophenyl)-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135882415) has the molecular formula C19H21ClN4O2S2 and a molecular weight of 436.99 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135882415
Molecular FormulaC19H21ClN4O2S2
Molecular Weight436.99 g/mol
Exact Mass436.08
IUPAC NameN-(3-chlorophenyl)-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/c3cccc(Cl)c3)SC2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C19H21ClN4O2S2/c1-12-8-17(13(2)24(12)16-6-7-28(25,26)11-16)18-10-27-19(23-22-18)21-15-5-3-4-14(20)9-15/h3-5,8-9,16H,6-7,10-11H2,1-2H3,(H,21,23)
InChIKeyORVZHWVGWMBMHF-UHFFFAOYSA-N
XLogP3.85
TPSA75.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(2,4-dichlorophenyl)-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135954950
N-benzyl-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3-methyl-6H-1,3,4-thiadiazin-2-imine
CID 24512160
N-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135898831
4-[(3-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
CID 135649319
2-[(3-chlorophenyl)methyl-methylamino]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 18094063
dimethyl 5-[3-[2-(4-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
CID 135402353
2-[4-(3-chlorophenyl)piperazin-1-yl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 45352547
2-(2,4-dichlorophenoxy)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7819359
N-(2-chlorophenyl)-5-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135927441
3-[2,5-dimethyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrol-1-yl]thiolane 1,1-dioxide
CID 17486482
(3-chlorophenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 8994588
2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 18085169

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(3-chlorophenyl)-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135882415) is N-(3-chlorophenyl)-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(3-chlorophenyl)-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(3-chlorophenyl)-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1cc(C2=NN/C(=N/c3cccc(Cl)c3)SC2)c(C)n1C1CCS(=O)(=O)C1.
What is the InChIKey of N-(3-chlorophenyl)-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is ORVZHWVGWMBMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2S2/c1-12-8-17(13(2)24(12)16-6-7-28(25,26)11-16)18-10-27-19(23-22-18)21-15-5-3-4-14(20)9-15/h3-5,8-9,16H,6-7,10-11H2,1-2H3,(H,21,23).
What are the key properties of N-(3-chlorophenyl)-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(3-chlorophenyl)-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 436.99 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135882415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).