1-[(4-chlorophenyl)methyl]-6-(2-fluorophenyl)-2,2-dioxo-5H-imidazo[4,5-c][1,2,6]thiadiazin-4-amine

C17H13ClFN5O2S — CID 46898369

IUPAC1-[(4-chlorophenyl)methyl]-6-(2-fluorophenyl)-2,2-dioxo-5H-imidazo[4,5-c][1,2,6]thiadiazin-4-amine
SMILESNC1=NS(=O)(=O)N(Cc2ccc(Cl)cc2)c2nc(-c3ccccc3F)[nH]c21
InChIInChI=1S/C17H13ClFN5O2S/c18-11-7-5-10(6-8-11)9-24-17-14(15(20)23-27(24,25)26)21-16(22-17)12-3-1-2-4-13(12)19/h1-8H,9H2,(H2,20,23)(H,21,22)
InChIKeyHVPXCCMCQGTMRU-UHFFFAOYSA-N
MW405.84 g/mol
LogP2.84
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-6-(2-fluorophenyl)-2,2-dioxo-5H-imidazo[4,5-c][1,2,6]thiadiazin-4-amine

1-[(4-chlorophenyl)methyl]-6-(2-fluorophenyl)-2,2-dioxo-5H-imidazo[4,5-c][1,2,6]thiadiazin-4-amine (PubChem CID 46898369) has the molecular formula C17H13ClFN5O2S and a molecular weight of 405.84 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-(2-fluorophenyl)-2,2-dioxo-5H-imidazo[4,5-c][1,2,6]thiadiazin-4-amine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-(2-fluorophenyl)-2,2-dioxo-5H-imidazo[4,5-c][1,2,6]thiadiazin-4-amine
PubChem CID46898369
Molecular FormulaC17H13ClFN5O2S
Molecular Weight405.84 g/mol
Exact Mass405.05
IUPAC Name1-[(4-chlorophenyl)methyl]-6-(2-fluorophenyl)-2,2-dioxo-5H-imidazo[4,5-c][1,2,6]thiadiazin-4-amine
SMILESNC1=NS(=O)(=O)N(Cc2ccc(Cl)cc2)c2nc(-c3ccccc3F)[nH]c21
InChIInChI=1S/C17H13ClFN5O2S/c18-11-7-5-10(6-8-11)9-24-17-14(15(20)23-27(24,25)26)21-16(22-17)12-3-1-2-4-13(12)19/h1-8H,9H2,(H2,20,23)(H,21,22)
InChIKeyHVPXCCMCQGTMRU-UHFFFAOYSA-N
XLogP2.84
TPSA104.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-(2-fluorophenyl)-2,2-dioxo-5H-imidazo[4,5-c][1,2,6]thiadiazin-4-amine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-(2-fluorophenyl)-2,2-dioxo-5H-imidazo[4,5-c][1,2,6]thiadiazin-4-amine (CID 46898369) is 1-[(4-chlorophenyl)methyl]-6-(2-fluorophenyl)-2,2-dioxo-5H-imidazo[4,5-c][1,2,6]thiadiazin-4-amine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-(2-fluorophenyl)-2,2-dioxo-5H-imidazo[4,5-c][1,2,6]thiadiazin-4-amine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-(2-fluorophenyl)-2,2-dioxo-5H-imidazo[4,5-c][1,2,6]thiadiazin-4-amine is NC1=NS(=O)(=O)N(Cc2ccc(Cl)cc2)c2nc(-c3ccccc3F)[nH]c21.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-(2-fluorophenyl)-2,2-dioxo-5H-imidazo[4,5-c][1,2,6]thiadiazin-4-amine?
The InChIKey is HVPXCCMCQGTMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN5O2S/c18-11-7-5-10(6-8-11)9-24-17-14(15(20)23-27(24,25)26)21-16(22-17)12-3-1-2-4-13(12)19/h1-8H,9H2,(H2,20,23)(H,21,22).
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-(2-fluorophenyl)-2,2-dioxo-5H-imidazo[4,5-c][1,2,6]thiadiazin-4-amine?
1-[(4-chlorophenyl)methyl]-6-(2-fluorophenyl)-2,2-dioxo-5H-imidazo[4,5-c][1,2,6]thiadiazin-4-amine has a molecular weight of 405.84 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-6-(2-fluorophenyl)-2,2-dioxo-5H-imidazo[4,5-c][1,2,6]thiadiazin-4-amine is sourced from PubChem (CID 46898369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).