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

C19H20Cl2N4O2S2 — CID 135954950

IUPACN-(2,4-dichlorophenyl)-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/c3ccc(Cl)cc3Cl)SC2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C19H20Cl2N4O2S2/c1-11-7-15(12(2)25(11)14-5-6-29(26,27)10-14)18-9-28-19(24-23-18)22-17-4-3-13(20)8-16(17)21/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,22,24)
InChIKeyAMIZHRSPVHDDEA-UHFFFAOYSA-N
MW471.44 g/mol
LogP4.50
Rot. Bonds3

About 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

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 (PubChem CID 135954950) has the molecular formula C19H20Cl2N4O2S2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135954950
Molecular FormulaC19H20Cl2N4O2S2
Molecular Weight471.44 g/mol
Exact Mass470.04
IUPAC NameN-(2,4-dichlorophenyl)-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/c3ccc(Cl)cc3Cl)SC2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C19H20Cl2N4O2S2/c1-11-7-15(12(2)25(11)14-5-6-29(26,27)10-14)18-9-28-19(24-23-18)22-17-4-3-13(20)8-16(17)21/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,22,24)
InChIKeyAMIZHRSPVHDDEA-UHFFFAOYSA-N
XLogP4.50
TPSA75.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.50
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-(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
N-(2,4-dichlorophenyl)-5-(5-methylthiophen-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135794929
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-(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
2-(2,4-dichlorophenoxy)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7819359
3-[3-[2-(2,4-dichlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]indol-1-yl]propanenitrile
CID 135591401
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135840292
5-(2,4-dichlorophenyl)-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
CID 135800628
3-[2,5-dimethyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrol-1-yl]thiolane 1,1-dioxide
CID 17486482
2-(3-chloro-4-fluorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 8579813
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-chlorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7816192

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C2=NN/C(=N/c3ccc(Cl)cc3Cl)SC2)c(C)n1C1CCS(=O)(=O)C1.
What is the InChIKey of 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?
The InChIKey is AMIZHRSPVHDDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O2S2/c1-11-7-15(12(2)25(11)14-5-6-29(26,27)10-14)18-9-28-19(24-23-18)22-17-4-3-13(20)8-16(17)21/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,22,24).
What are the key properties of 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?
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 has a molecular weight of 471.44 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135954950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).