N-benzyl-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3-methyl-6H-1,3,4-thiadiazin-2-imine

C21H26N4O2S2 — CID 24512160

IUPACN-benzyl-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3-methyl-6H-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN(C)/C(=N/Cc3ccccc3)SC2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C21H26N4O2S2/c1-15-11-19(16(2)25(15)18-9-10-29(26,27)14-18)20-13-28-21(24(3)23-20)22-12-17-7-5-4-6-8-17/h4-8,11,18H,9-10,12-14H2,1-3H3/b22-21-
InChIKeyIDBSDPMBMRNFTC-DQRAZIAOSA-N
MW430.60 g/mol
LogP3.40
Rot. Bonds4

About N-benzyl-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3-methyl-6H-1,3,4-thiadiazin-2-imine

N-benzyl-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3-methyl-6H-1,3,4-thiadiazin-2-imine (PubChem CID 24512160) has the molecular formula C21H26N4O2S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is N-benzyl-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3-methyl-6H-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-benzyl-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3-methyl-6H-1,3,4-thiadiazin-2-imine
PubChem CID24512160
Molecular FormulaC21H26N4O2S2
Molecular Weight430.60 g/mol
Exact Mass430.15
IUPAC NameN-benzyl-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3-methyl-6H-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN(C)/C(=N/Cc3ccccc3)SC2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C21H26N4O2S2/c1-15-11-19(16(2)25(15)18-9-10-29(26,27)14-18)20-13-28-21(24(3)23-20)22-12-17-7-5-4-6-8-17/h4-8,11,18H,9-10,12-14H2,1-3H3/b22-21-
InChIKeyIDBSDPMBMRNFTC-DQRAZIAOSA-N
XLogP3.40
TPSA67.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3-methyl-6H-1,3,4-thiadiazin-2-imine?
The IUPAC name of 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) is N-benzyl-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3-methyl-6H-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-benzyl-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3-methyl-6H-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-benzyl-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3-methyl-6H-1,3,4-thiadiazin-2-imine is Cc1cc(C2=NN(C)/C(=N/Cc3ccccc3)SC2)c(C)n1C1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3-methyl-6H-1,3,4-thiadiazin-2-imine?
The InChIKey is IDBSDPMBMRNFTC-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H26N4O2S2/c1-15-11-19(16(2)25(15)18-9-10-29(26,27)14-18)20-13-28-21(24(3)23-20)22-12-17-7-5-4-6-8-17/h4-8,11,18H,9-10,12-14H2,1-3H3/b22-21-.
What are the key properties of N-benzyl-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3-methyl-6H-1,3,4-thiadiazin-2-imine?
N-benzyl-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3-methyl-6H-1,3,4-thiadiazin-2-imine has a molecular weight of 430.60 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3-methyl-6H-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 24512160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).