ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-fluorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate

C26H22ClF2NO5S — CID 45482787

IUPACethyl 6-(4-chlorobenzoyl)-3,5-bis(3-fluorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2cccc(F)c2)NC(c2cccc(F)c2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C26H22ClF2NO5S/c1-2-35-26(32)25-22(17-6-4-8-20(29)14-17)30-21(16-5-3-7-19(28)13-16)24(36(25,33)34)23(31)15-9-11-18(27)12-10-15/h3-14,21-22,24-25,30H,2H2,1H3
InChIKeyTZDORXWTPVDOCX-UHFFFAOYSA-N
MW533.98 g/mol
LogP4.60
Rot. Bonds6

About ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-fluorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate

ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-fluorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate (PubChem CID 45482787) has the molecular formula C26H22ClF2NO5S and a molecular weight of 533.98 g/mol. Its IUPAC name is ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-fluorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chlorobenzoyl)-3,5-bis(3-fluorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
PubChem CID45482787
Molecular FormulaC26H22ClF2NO5S
Molecular Weight533.98 g/mol
Exact Mass533.09
IUPAC Nameethyl 6-(4-chlorobenzoyl)-3,5-bis(3-fluorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2cccc(F)c2)NC(c2cccc(F)c2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C26H22ClF2NO5S/c1-2-35-26(32)25-22(17-6-4-8-20(29)14-17)30-21(16-5-3-7-19(28)13-16)24(36(25,33)34)23(31)15-9-11-18(27)12-10-15/h3-14,21-22,24-25,30H,2H2,1H3
InChIKeyTZDORXWTPVDOCX-UHFFFAOYSA-N
XLogP4.60
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.98
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-fluorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-fluorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The IUPAC name of ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-fluorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate (CID 45482787) is ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-fluorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate.
What is the SMILES notation for ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-fluorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The canonical SMILES for ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-fluorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate is CCOC(=O)C1C(c2cccc(F)c2)NC(c2cccc(F)c2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O.
What is the InChIKey of ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-fluorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The InChIKey is TZDORXWTPVDOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2NO5S/c1-2-35-26(32)25-22(17-6-4-8-20(29)14-17)30-21(16-5-3-7-19(28)13-16)24(36(25,33)34)23(31)15-9-11-18(27)12-10-15/h3-14,21-22,24-25,30H,2H2,1H3.
What are the key properties of ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-fluorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-fluorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate has a molecular weight of 533.98 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-fluorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate is sourced from PubChem (CID 45482787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).