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

C29H30ClNO5S — CID 45482790

IUPACethyl 6-(4-chlorobenzoyl)-4-methyl-3,5-bis(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2C)N(C)C(c2ccccc2C)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C29H30ClNO5S/c1-5-36-29(33)28-25(23-13-9-7-11-19(23)3)31(4)24(22-12-8-6-10-18(22)2)27(37(28,34)35)26(32)20-14-16-21(30)17-15-20/h6-17,24-25,27-28H,5H2,1-4H3
InChIKeyKRFOAJAZUREBGB-UHFFFAOYSA-N
MW540.08 g/mol
LogP5.28
Rot. Bonds6

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

ethyl 6-(4-chlorobenzoyl)-4-methyl-3,5-bis(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate (PubChem CID 45482790) has the molecular formula C29H30ClNO5S and a molecular weight of 540.08 g/mol. Its IUPAC name is ethyl 6-(4-chlorobenzoyl)-4-methyl-3,5-bis(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chlorobenzoyl)-4-methyl-3,5-bis(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
PubChem CID45482790
Molecular FormulaC29H30ClNO5S
Molecular Weight540.08 g/mol
Exact Mass539.15
IUPAC Nameethyl 6-(4-chlorobenzoyl)-4-methyl-3,5-bis(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2C)N(C)C(c2ccccc2C)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C29H30ClNO5S/c1-5-36-29(33)28-25(23-13-9-7-11-19(23)3)31(4)24(22-12-8-6-10-18(22)2)27(37(28,34)35)26(32)20-14-16-21(30)17-15-20/h6-17,24-25,27-28H,5H2,1-4H3
InChIKeyKRFOAJAZUREBGB-UHFFFAOYSA-N
XLogP5.28
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.08
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 6-(4-chlorobenzoyl)-4-methyl-3,5-bis(2-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 6-(4-chlorobenzoyl)-4-methyl-3,5-bis(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The IUPAC name of ethyl 6-(4-chlorobenzoyl)-4-methyl-3,5-bis(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate (CID 45482790) is ethyl 6-(4-chlorobenzoyl)-4-methyl-3,5-bis(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate.
What is the SMILES notation for ethyl 6-(4-chlorobenzoyl)-4-methyl-3,5-bis(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The canonical SMILES for ethyl 6-(4-chlorobenzoyl)-4-methyl-3,5-bis(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate is CCOC(=O)C1C(c2ccccc2C)N(C)C(c2ccccc2C)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O.
What is the InChIKey of ethyl 6-(4-chlorobenzoyl)-4-methyl-3,5-bis(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The InChIKey is KRFOAJAZUREBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClNO5S/c1-5-36-29(33)28-25(23-13-9-7-11-19(23)3)31(4)24(22-12-8-6-10-18(22)2)27(37(28,34)35)26(32)20-14-16-21(30)17-15-20/h6-17,24-25,27-28H,5H2,1-4H3.
What are the key properties of ethyl 6-(4-chlorobenzoyl)-4-methyl-3,5-bis(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
ethyl 6-(4-chlorobenzoyl)-4-methyl-3,5-bis(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate has a molecular weight of 540.08 g/mol, XLogP of 5.28, 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-3,5-bis(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate is sourced from PubChem (CID 45482790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).