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

C27H24Cl3NO5S — CID 45482855

IUPACethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-4-methyl-1,1-dioxo-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2ccc(Cl)cc2)N(C)C(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C27H24Cl3NO5S/c1-3-36-27(33)26-23(17-6-12-20(29)13-7-17)31(2)22(16-4-10-19(28)11-5-16)25(37(26,34)35)24(32)18-8-14-21(30)15-9-18/h4-15,22-23,25-26H,3H2,1-2H3
InChIKeyUQIFSDJIZISXAI-UHFFFAOYSA-N
MW580.92 g/mol
LogP5.97
Rot. Bonds6

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

ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-4-methyl-1,1-dioxo-1,4-thiazinane-2-carboxylate (PubChem CID 45482855) has the molecular formula C27H24Cl3NO5S and a molecular weight of 580.92 g/mol. Its IUPAC name is ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-4-methyl-1,1-dioxo-1,4-thiazinane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-4-methyl-1,1-dioxo-1,4-thiazinane-2-carboxylate
PubChem CID45482855
Molecular FormulaC27H24Cl3NO5S
Molecular Weight580.92 g/mol
Exact Mass579.04
IUPAC Nameethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-4-methyl-1,1-dioxo-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2ccc(Cl)cc2)N(C)C(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C27H24Cl3NO5S/c1-3-36-27(33)26-23(17-6-12-20(29)13-7-17)31(2)22(16-4-10-19(28)11-5-16)25(37(26,34)35)24(32)18-8-14-21(30)15-9-18/h4-15,22-23,25-26H,3H2,1-2H3
InChIKeyUQIFSDJIZISXAI-UHFFFAOYSA-N
XLogP5.97
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.92
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-4-methyl-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(4-chlorophenyl)-4-methyl-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The IUPAC name of ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-4-methyl-1,1-dioxo-1,4-thiazinane-2-carboxylate (CID 45482855) is ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-4-methyl-1,1-dioxo-1,4-thiazinane-2-carboxylate.
What is the SMILES notation for ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-4-methyl-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The canonical SMILES for ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-4-methyl-1,1-dioxo-1,4-thiazinane-2-carboxylate is CCOC(=O)C1C(c2ccc(Cl)cc2)N(C)C(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O.
What is the InChIKey of ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-4-methyl-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The InChIKey is UQIFSDJIZISXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl3NO5S/c1-3-36-27(33)26-23(17-6-12-20(29)13-7-17)31(2)22(16-4-10-19(28)11-5-16)25(37(26,34)35)24(32)18-8-14-21(30)15-9-18/h4-15,22-23,25-26H,3H2,1-2H3.
What are the key properties of ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-4-methyl-1,1-dioxo-1,4-thiazinane-2-carboxylate?
ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-4-methyl-1,1-dioxo-1,4-thiazinane-2-carboxylate has a molecular weight of 580.92 g/mol, XLogP of 5.97, 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)-3,5-bis(4-chlorophenyl)-4-methyl-1,1-dioxo-1,4-thiazinane-2-carboxylate is sourced from PubChem (CID 45482855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).