ethyl 7-fluoro-4-(4-methylphenyl)-1,1-dioxo-6-piperidin-1-yl-1λ6,4-benzothiazine-2-carboxylate

C23H25FN2O4S — CID 53337214

IUPACethyl 7-fluoro-4-(4-methylphenyl)-1,1-dioxo-6-piperidin-1-yl-1λ6,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1=CN(c2ccc(C)cc2)c2cc(N3CCCCC3)c(F)cc2S1(=O)=O
InChIInChI=1S/C23H25FN2O4S/c1-3-30-23(27)22-15-26(17-9-7-16(2)8-10-17)20-14-19(25-11-5-4-6-12-25)18(24)13-21(20)31(22,28)29/h7-10,13-15H,3-6,11-12H2,1-2H3
InChIKeyNGKVMTUOEQEMHF-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.45
Rot. Bonds4

About ethyl 7-fluoro-4-(4-methylphenyl)-1,1-dioxo-6-piperidin-1-yl-1λ6,4-benzothiazine-2-carboxylate

ethyl 7-fluoro-4-(4-methylphenyl)-1,1-dioxo-6-piperidin-1-yl-1λ6,4-benzothiazine-2-carboxylate (PubChem CID 53337214) has the molecular formula C23H25FN2O4S and a molecular weight of 444.53 g/mol. Its IUPAC name is ethyl 7-fluoro-4-(4-methylphenyl)-1,1-dioxo-6-piperidin-1-yl-1λ6,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-fluoro-4-(4-methylphenyl)-1,1-dioxo-6-piperidin-1-yl-1λ6,4-benzothiazine-2-carboxylate
PubChem CID53337214
Molecular FormulaC23H25FN2O4S
Molecular Weight444.53 g/mol
Exact Mass444.15
IUPAC Nameethyl 7-fluoro-4-(4-methylphenyl)-1,1-dioxo-6-piperidin-1-yl-1λ6,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1=CN(c2ccc(C)cc2)c2cc(N3CCCCC3)c(F)cc2S1(=O)=O
InChIInChI=1S/C23H25FN2O4S/c1-3-30-23(27)22-15-26(17-9-7-16(2)8-10-17)20-14-19(25-11-5-4-6-12-25)18(24)13-21(20)31(22,28)29/h7-10,13-15H,3-6,11-12H2,1-2H3
InChIKeyNGKVMTUOEQEMHF-UHFFFAOYSA-N
XLogP4.45
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-fluoro-4-(4-methylphenyl)-1,1-dioxo-6-piperidin-1-yl-1λ6,4-benzothiazine-2-carboxylate?
The IUPAC name of ethyl 7-fluoro-4-(4-methylphenyl)-1,1-dioxo-6-piperidin-1-yl-1λ6,4-benzothiazine-2-carboxylate (CID 53337214) is ethyl 7-fluoro-4-(4-methylphenyl)-1,1-dioxo-6-piperidin-1-yl-1λ6,4-benzothiazine-2-carboxylate.
What is the SMILES notation for ethyl 7-fluoro-4-(4-methylphenyl)-1,1-dioxo-6-piperidin-1-yl-1λ6,4-benzothiazine-2-carboxylate?
The canonical SMILES for ethyl 7-fluoro-4-(4-methylphenyl)-1,1-dioxo-6-piperidin-1-yl-1λ6,4-benzothiazine-2-carboxylate is CCOC(=O)C1=CN(c2ccc(C)cc2)c2cc(N3CCCCC3)c(F)cc2S1(=O)=O.
What is the InChIKey of ethyl 7-fluoro-4-(4-methylphenyl)-1,1-dioxo-6-piperidin-1-yl-1λ6,4-benzothiazine-2-carboxylate?
The InChIKey is NGKVMTUOEQEMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4S/c1-3-30-23(27)22-15-26(17-9-7-16(2)8-10-17)20-14-19(25-11-5-4-6-12-25)18(24)13-21(20)31(22,28)29/h7-10,13-15H,3-6,11-12H2,1-2H3.
What are the key properties of ethyl 7-fluoro-4-(4-methylphenyl)-1,1-dioxo-6-piperidin-1-yl-1λ6,4-benzothiazine-2-carboxylate?
ethyl 7-fluoro-4-(4-methylphenyl)-1,1-dioxo-6-piperidin-1-yl-1λ6,4-benzothiazine-2-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-fluoro-4-(4-methylphenyl)-1,1-dioxo-6-piperidin-1-yl-1λ6,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 53337214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).