ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-3-naphthalen-2-yl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate

C24H23FN2O4S — CID 42627984

IUPACethyl 6-[(3-fluorophenyl)methyl]-2-methyl-3-naphthalen-2-yl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1c1ccc2ccccc2c1
InChIInChI=1S/C24H23FN2O4S/c1-3-31-24(28)22-16-27(15-17-7-6-10-21(25)13-17)32(29,30)26(2)23(22)20-12-11-18-8-4-5-9-19(18)14-20/h4-14,16,23H,3,15H2,1-2H3
InChIKeySDGSDLZJMXECIV-UHFFFAOYSA-N
MW454.52 g/mol
LogP4.16
Rot. Bonds5

About ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-3-naphthalen-2-yl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate

ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-3-naphthalen-2-yl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate (PubChem CID 42627984) has the molecular formula C24H23FN2O4S and a molecular weight of 454.52 g/mol. Its IUPAC name is ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-3-naphthalen-2-yl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-fluorophenyl)methyl]-2-methyl-3-naphthalen-2-yl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate
PubChem CID42627984
Molecular FormulaC24H23FN2O4S
Molecular Weight454.52 g/mol
Exact Mass454.14
IUPAC Nameethyl 6-[(3-fluorophenyl)methyl]-2-methyl-3-naphthalen-2-yl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1c1ccc2ccccc2c1
InChIInChI=1S/C24H23FN2O4S/c1-3-31-24(28)22-16-27(15-17-7-6-10-21(25)13-17)32(29,30)26(2)23(22)20-12-11-18-8-4-5-9-19(18)14-20/h4-14,16,23H,3,15H2,1-2H3
InChIKeySDGSDLZJMXECIV-UHFFFAOYSA-N
XLogP4.16
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-3-naphthalen-2-yl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-3-naphthalen-2-yl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate (CID 42627984) is ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-3-naphthalen-2-yl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-3-naphthalen-2-yl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-3-naphthalen-2-yl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate is CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1c1ccc2ccccc2c1.
What is the InChIKey of ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-3-naphthalen-2-yl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is SDGSDLZJMXECIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4S/c1-3-31-24(28)22-16-27(15-17-7-6-10-21(25)13-17)32(29,30)26(2)23(22)20-12-11-18-8-4-5-9-19(18)14-20/h4-14,16,23H,3,15H2,1-2H3.
What are the key properties of ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-3-naphthalen-2-yl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate?
ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-3-naphthalen-2-yl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 454.52 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-3-naphthalen-2-yl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 42627984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).