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

C35H34ClNO5S — CID 45482829

IUPACethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2ccc(C)cc2)N(Cc2ccccc2)C(c2ccc(C)cc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C35H34ClNO5S/c1-4-42-35(39)34-31(27-16-12-24(3)13-17-27)37(22-25-8-6-5-7-9-25)30(26-14-10-23(2)11-15-26)33(43(34,40)41)32(38)28-18-20-29(36)21-19-28/h5-21,30-31,33-34H,4,22H2,1-3H3
InChIKeyBBMMCXPSHBFIPA-UHFFFAOYSA-N
MW616.18 g/mol
LogP6.85
Rot. Bonds8

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

ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate (PubChem CID 45482829) has the molecular formula C35H34ClNO5S and a molecular weight of 616.18 g/mol. Its IUPAC name is ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
PubChem CID45482829
Molecular FormulaC35H34ClNO5S
Molecular Weight616.18 g/mol
Exact Mass615.18
IUPAC Nameethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2ccc(C)cc2)N(Cc2ccccc2)C(c2ccc(C)cc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C35H34ClNO5S/c1-4-42-35(39)34-31(27-16-12-24(3)13-17-27)37(22-25-8-6-5-7-9-25)30(26-14-10-23(2)11-15-26)33(43(34,40)41)32(38)28-18-20-29(36)21-19-28/h5-21,30-31,33-34H,4,22H2,1-3H3
InChIKeyBBMMCXPSHBFIPA-UHFFFAOYSA-N
XLogP6.85
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.18
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The IUPAC name of ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate (CID 45482829) is ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The canonical SMILES for ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate is CCOC(=O)C1C(c2ccc(C)cc2)N(Cc2ccccc2)C(c2ccc(C)cc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O.
What is the InChIKey of ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The InChIKey is BBMMCXPSHBFIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClNO5S/c1-4-42-35(39)34-31(27-16-12-24(3)13-17-27)37(22-25-8-6-5-7-9-25)30(26-14-10-23(2)11-15-26)33(43(34,40)41)32(38)28-18-20-29(36)21-19-28/h5-21,30-31,33-34H,4,22H2,1-3H3.
What are the key properties of ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate has a molecular weight of 616.18 g/mol, XLogP of 6.85, 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)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate is sourced from PubChem (CID 45482829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).