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

C23H21FN2O4S — CID 42627986

IUPACethyl 6-[(3-fluorophenyl)methyl]-3-naphthalen-2-yl-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)NC1c1ccc2ccccc2c1
InChIInChI=1S/C23H21FN2O4S/c1-2-30-23(27)21-15-26(14-16-6-5-9-20(24)12-16)31(28,29)25-22(21)19-11-10-17-7-3-4-8-18(17)13-19/h3-13,15,22,25H,2,14H2,1H3
InChIKeyOZLPRNGNHWYVRI-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.82
Rot. Bonds5

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

ethyl 6-[(3-fluorophenyl)methyl]-3-naphthalen-2-yl-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate (PubChem CID 42627986) has the molecular formula C23H21FN2O4S and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl 6-[(3-fluorophenyl)methyl]-3-naphthalen-2-yl-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-fluorophenyl)methyl]-3-naphthalen-2-yl-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate
PubChem CID42627986
Molecular FormulaC23H21FN2O4S
Molecular Weight440.50 g/mol
Exact Mass440.12
IUPAC Nameethyl 6-[(3-fluorophenyl)methyl]-3-naphthalen-2-yl-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)NC1c1ccc2ccccc2c1
InChIInChI=1S/C23H21FN2O4S/c1-2-30-23(27)21-15-26(14-16-6-5-9-20(24)12-16)31(28,29)25-22(21)19-11-10-17-7-3-4-8-18(17)13-19/h3-13,15,22,25H,2,14H2,1H3
InChIKeyOZLPRNGNHWYVRI-UHFFFAOYSA-N
XLogP3.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-fluorophenyl)methyl]-3-naphthalen-2-yl-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of ethyl 6-[(3-fluorophenyl)methyl]-3-naphthalen-2-yl-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate (CID 42627986) is ethyl 6-[(3-fluorophenyl)methyl]-3-naphthalen-2-yl-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for ethyl 6-[(3-fluorophenyl)methyl]-3-naphthalen-2-yl-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for ethyl 6-[(3-fluorophenyl)methyl]-3-naphthalen-2-yl-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate is CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)NC1c1ccc2ccccc2c1.
What is the InChIKey of ethyl 6-[(3-fluorophenyl)methyl]-3-naphthalen-2-yl-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is OZLPRNGNHWYVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4S/c1-2-30-23(27)21-15-26(14-16-6-5-9-20(24)12-16)31(28,29)25-22(21)19-11-10-17-7-3-4-8-18(17)13-19/h3-13,15,22,25H,2,14H2,1H3.
What are the key properties of ethyl 6-[(3-fluorophenyl)methyl]-3-naphthalen-2-yl-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate?
ethyl 6-[(3-fluorophenyl)methyl]-3-naphthalen-2-yl-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3-fluorophenyl)methyl]-3-naphthalen-2-yl-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 42627986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).