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

C26H20Cl5NO5S — CID 45482798

IUPACethyl 6-(4-chlorobenzoyl)-3,5-bis(2,4-dichlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2ccc(Cl)cc2Cl)NC(c2ccc(Cl)cc2Cl)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C26H20Cl5NO5S/c1-2-37-26(34)25-22(18-10-8-16(29)12-20(18)31)32-21(17-9-7-15(28)11-19(17)30)24(38(25,35)36)23(33)13-3-5-14(27)6-4-13/h3-12,21-22,24-25,32H,2H2,1H3
InChIKeyRXTAWFIHQFCVAI-UHFFFAOYSA-N
MW635.78 g/mol
LogP6.94
Rot. Bonds6

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

ethyl 6-(4-chlorobenzoyl)-3,5-bis(2,4-dichlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate (PubChem CID 45482798) has the molecular formula C26H20Cl5NO5S and a molecular weight of 635.78 g/mol. Its IUPAC name is ethyl 6-(4-chlorobenzoyl)-3,5-bis(2,4-dichlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chlorobenzoyl)-3,5-bis(2,4-dichlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
PubChem CID45482798
Molecular FormulaC26H20Cl5NO5S
Molecular Weight635.78 g/mol
Exact Mass632.95
IUPAC Nameethyl 6-(4-chlorobenzoyl)-3,5-bis(2,4-dichlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2ccc(Cl)cc2Cl)NC(c2ccc(Cl)cc2Cl)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C26H20Cl5NO5S/c1-2-37-26(34)25-22(18-10-8-16(29)12-20(18)31)32-21(17-9-7-15(28)11-19(17)30)24(38(25,35)36)23(33)13-3-5-14(27)6-4-13/h3-12,21-22,24-25,32H,2H2,1H3
InChIKeyRXTAWFIHQFCVAI-UHFFFAOYSA-N
XLogP6.94
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.78
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-(4-chlorobenzoyl)-3,5-bis(2,4-dichlorophenyl)-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(2,4-dichlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The IUPAC name of ethyl 6-(4-chlorobenzoyl)-3,5-bis(2,4-dichlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate (CID 45482798) is ethyl 6-(4-chlorobenzoyl)-3,5-bis(2,4-dichlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate.
What is the SMILES notation for ethyl 6-(4-chlorobenzoyl)-3,5-bis(2,4-dichlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The canonical SMILES for ethyl 6-(4-chlorobenzoyl)-3,5-bis(2,4-dichlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate is CCOC(=O)C1C(c2ccc(Cl)cc2Cl)NC(c2ccc(Cl)cc2Cl)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O.
What is the InChIKey of ethyl 6-(4-chlorobenzoyl)-3,5-bis(2,4-dichlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The InChIKey is RXTAWFIHQFCVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl5NO5S/c1-2-37-26(34)25-22(18-10-8-16(29)12-20(18)31)32-21(17-9-7-15(28)11-19(17)30)24(38(25,35)36)23(33)13-3-5-14(27)6-4-13/h3-12,21-22,24-25,32H,2H2,1H3.
What are the key properties of ethyl 6-(4-chlorobenzoyl)-3,5-bis(2,4-dichlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
ethyl 6-(4-chlorobenzoyl)-3,5-bis(2,4-dichlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate has a molecular weight of 635.78 g/mol, XLogP of 6.94, 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(2,4-dichlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate is sourced from PubChem (CID 45482798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).