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

C28H28ClNO5S — CID 14923409

IUPACethyl 6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2ccc(C)cc2)NC(c2ccc(C)cc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C28H28ClNO5S/c1-4-35-28(32)27-24(20-11-7-18(3)8-12-20)30-23(19-9-5-17(2)6-10-19)26(36(27,33)34)25(31)21-13-15-22(29)16-14-21/h5-16,23-24,26-27,30H,4H2,1-3H3
InChIKeyAHQOAFKULDOYKQ-UHFFFAOYSA-N
MW526.05 g/mol
LogP4.94
Rot. Bonds6

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

ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate (PubChem CID 14923409) has the molecular formula C28H28ClNO5S and a molecular weight of 526.05 g/mol. Its IUPAC name is ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
PubChem CID14923409
Molecular FormulaC28H28ClNO5S
Molecular Weight526.05 g/mol
Exact Mass525.14
IUPAC Nameethyl 6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2ccc(C)cc2)NC(c2ccc(C)cc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C28H28ClNO5S/c1-4-35-28(32)27-24(20-11-7-18(3)8-12-20)30-23(19-9-5-17(2)6-10-19)26(36(27,33)34)25(31)21-13-15-22(29)16-14-21/h5-16,23-24,26-27,30H,4H2,1-3H3
InChIKeyAHQOAFKULDOYKQ-UHFFFAOYSA-N
XLogP4.94
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.05
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 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 6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The IUPAC name of ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate (CID 14923409) is ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate.
What is the SMILES notation for ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The canonical SMILES for ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate is CCOC(=O)C1C(c2ccc(C)cc2)NC(c2ccc(C)cc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O.
What is the InChIKey of ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The InChIKey is AHQOAFKULDOYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO5S/c1-4-35-28(32)27-24(20-11-7-18(3)8-12-20)30-23(19-9-5-17(2)6-10-19)26(36(27,33)34)25(31)21-13-15-22(29)16-14-21/h5-16,23-24,26-27,30H,4H2,1-3H3.
What are the key properties of ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate has a molecular weight of 526.05 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 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-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate is sourced from PubChem (CID 14923409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).