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

C33H30ClNO5S — CID 45482825

IUPACethyl 4-benzyl-6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)N(Cc2ccccc2)C(c2ccccc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C33H30ClNO5S/c1-2-40-33(37)32-29(25-16-10-5-11-17-25)35(22-23-12-6-3-7-13-23)28(24-14-8-4-9-15-24)31(41(32,38)39)30(36)26-18-20-27(34)21-19-26/h3-21,28-29,31-32H,2,22H2,1H3
InChIKeySQXBYWIVQMMTKN-UHFFFAOYSA-N
MW588.13 g/mol
LogP6.24
Rot. Bonds8

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

ethyl 4-benzyl-6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate (PubChem CID 45482825) has the molecular formula C33H30ClNO5S and a molecular weight of 588.13 g/mol. Its IUPAC name is ethyl 4-benzyl-6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate
PubChem CID45482825
Molecular FormulaC33H30ClNO5S
Molecular Weight588.13 g/mol
Exact Mass587.15
IUPAC Nameethyl 4-benzyl-6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)N(Cc2ccccc2)C(c2ccccc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C33H30ClNO5S/c1-2-40-33(37)32-29(25-16-10-5-11-17-25)35(22-23-12-6-3-7-13-23)28(24-14-8-4-9-15-24)31(41(32,38)39)30(36)26-18-20-27(34)21-19-26/h3-21,28-29,31-32H,2,22H2,1H3
InChIKeySQXBYWIVQMMTKN-UHFFFAOYSA-N
XLogP6.24
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.13
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate?
The IUPAC name of ethyl 4-benzyl-6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate (CID 45482825) is ethyl 4-benzyl-6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate?
The canonical SMILES for ethyl 4-benzyl-6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate is CCOC(=O)C1C(c2ccccc2)N(Cc2ccccc2)C(c2ccccc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O.
What is the InChIKey of ethyl 4-benzyl-6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate?
The InChIKey is SQXBYWIVQMMTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClNO5S/c1-2-40-33(37)32-29(25-16-10-5-11-17-25)35(22-23-12-6-3-7-13-23)28(24-14-8-4-9-15-24)31(41(32,38)39)30(36)26-18-20-27(34)21-19-26/h3-21,28-29,31-32H,2,22H2,1H3.
What are the key properties of ethyl 4-benzyl-6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate?
ethyl 4-benzyl-6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate has a molecular weight of 588.13 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate is sourced from PubChem (CID 45482825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).