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

C26H22Cl3NO5S — CID 14923410

IUPACethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2ccc(Cl)cc2)NC(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C26H22Cl3NO5S/c1-2-35-26(32)25-22(16-5-11-19(28)12-6-16)30-21(15-3-9-18(27)10-4-15)24(36(25,33)34)23(31)17-7-13-20(29)14-8-17/h3-14,21-22,24-25,30H,2H2,1H3
InChIKeyCQFWHUCSXRDQPO-UHFFFAOYSA-N
MW566.89 g/mol
LogP5.63
Rot. Bonds6

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

ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate (PubChem CID 14923410) has the molecular formula C26H22Cl3NO5S and a molecular weight of 566.89 g/mol. Its IUPAC name is ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
PubChem CID14923410
Molecular FormulaC26H22Cl3NO5S
Molecular Weight566.89 g/mol
Exact Mass565.03
IUPAC Nameethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2ccc(Cl)cc2)NC(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C26H22Cl3NO5S/c1-2-35-26(32)25-22(16-5-11-19(28)12-6-16)30-21(15-3-9-18(27)10-4-15)24(36(25,33)34)23(31)17-7-13-20(29)14-8-17/h3-14,21-22,24-25,30H,2H2,1H3
InChIKeyCQFWHUCSXRDQPO-UHFFFAOYSA-N
XLogP5.63
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.89
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The IUPAC name of ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate (CID 14923410) is ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate.
What is the SMILES notation for ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The canonical SMILES for ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate is CCOC(=O)C1C(c2ccc(Cl)cc2)NC(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)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The InChIKey is CQFWHUCSXRDQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3NO5S/c1-2-35-26(32)25-22(16-5-11-19(28)12-6-16)30-21(15-3-9-18(27)10-4-15)24(36(25,33)34)23(31)17-7-13-20(29)14-8-17/h3-14,21-22,24-25,30H,2H2,1H3.
What are the key properties of ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate has a molecular weight of 566.89 g/mol, XLogP of 5.63, 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-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate is sourced from PubChem (CID 14923410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).