ethyl 6-(4-chlorobenzoyl)-4-methyl-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate

C27H26ClNO5S — CID 45482854

IUPACethyl 6-(4-chlorobenzoyl)-4-methyl-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)N(C)C(c2ccccc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C27H26ClNO5S/c1-3-34-27(31)26-23(19-12-8-5-9-13-19)29(2)22(18-10-6-4-7-11-18)25(35(26,32)33)24(30)20-14-16-21(28)17-15-20/h4-17,22-23,25-26H,3H2,1-2H3
InChIKeyKCTVVICMGUJFCG-UHFFFAOYSA-N
MW512.03 g/mol
LogP4.67
Rot. Bonds6

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

ethyl 6-(4-chlorobenzoyl)-4-methyl-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate (PubChem CID 45482854) has the molecular formula C27H26ClNO5S and a molecular weight of 512.03 g/mol. Its IUPAC name is ethyl 6-(4-chlorobenzoyl)-4-methyl-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chlorobenzoyl)-4-methyl-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate
PubChem CID45482854
Molecular FormulaC27H26ClNO5S
Molecular Weight512.03 g/mol
Exact Mass511.12
IUPAC Nameethyl 6-(4-chlorobenzoyl)-4-methyl-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)N(C)C(c2ccccc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C27H26ClNO5S/c1-3-34-27(31)26-23(19-12-8-5-9-13-19)29(2)22(18-10-6-4-7-11-18)25(35(26,32)33)24(30)20-14-16-21(28)17-15-20/h4-17,22-23,25-26H,3H2,1-2H3
InChIKeyKCTVVICMGUJFCG-UHFFFAOYSA-N
XLogP4.67
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.03
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chlorobenzoyl)-4-methyl-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate?
The IUPAC name of ethyl 6-(4-chlorobenzoyl)-4-methyl-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate (CID 45482854) is ethyl 6-(4-chlorobenzoyl)-4-methyl-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate.
What is the SMILES notation for ethyl 6-(4-chlorobenzoyl)-4-methyl-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate?
The canonical SMILES for ethyl 6-(4-chlorobenzoyl)-4-methyl-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate is CCOC(=O)C1C(c2ccccc2)N(C)C(c2ccccc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O.
What is the InChIKey of ethyl 6-(4-chlorobenzoyl)-4-methyl-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate?
The InChIKey is KCTVVICMGUJFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO5S/c1-3-34-27(31)26-23(19-12-8-5-9-13-19)29(2)22(18-10-6-4-7-11-18)25(35(26,32)33)24(30)20-14-16-21(28)17-15-20/h4-17,22-23,25-26H,3H2,1-2H3.
What are the key properties of ethyl 6-(4-chlorobenzoyl)-4-methyl-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate?
ethyl 6-(4-chlorobenzoyl)-4-methyl-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate has a molecular weight of 512.03 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-chlorobenzoyl)-4-methyl-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate is sourced from PubChem (CID 45482854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).