ethyl 6-(4-chlorobenzoyl)-3,5-bis[4-(dimethylamino)phenyl]-1,1-dioxo-1,4-thiazinane-2-carboxylate

C30H34ClN3O5S — CID 45482848

IUPACethyl 6-(4-chlorobenzoyl)-3,5-bis[4-(dimethylamino)phenyl]-1,1-dioxo-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2ccc(N(C)C)cc2)NC(c2ccc(N(C)C)cc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C30H34ClN3O5S/c1-6-39-30(36)29-26(20-11-17-24(18-12-20)34(4)5)32-25(19-9-15-23(16-10-19)33(2)3)28(40(29,37)38)27(35)21-7-13-22(31)14-8-21/h7-18,25-26,28-29,32H,6H2,1-5H3
InChIKeyQXQGFNSRUOSMBA-UHFFFAOYSA-N
MW584.14 g/mol
LogP4.46
Rot. Bonds8

About ethyl 6-(4-chlorobenzoyl)-3,5-bis[4-(dimethylamino)phenyl]-1,1-dioxo-1,4-thiazinane-2-carboxylate

ethyl 6-(4-chlorobenzoyl)-3,5-bis[4-(dimethylamino)phenyl]-1,1-dioxo-1,4-thiazinane-2-carboxylate (PubChem CID 45482848) has the molecular formula C30H34ClN3O5S and a molecular weight of 584.14 g/mol. Its IUPAC name is ethyl 6-(4-chlorobenzoyl)-3,5-bis[4-(dimethylamino)phenyl]-1,1-dioxo-1,4-thiazinane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chlorobenzoyl)-3,5-bis[4-(dimethylamino)phenyl]-1,1-dioxo-1,4-thiazinane-2-carboxylate
PubChem CID45482848
Molecular FormulaC30H34ClN3O5S
Molecular Weight584.14 g/mol
Exact Mass583.19
IUPAC Nameethyl 6-(4-chlorobenzoyl)-3,5-bis[4-(dimethylamino)phenyl]-1,1-dioxo-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2ccc(N(C)C)cc2)NC(c2ccc(N(C)C)cc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C30H34ClN3O5S/c1-6-39-30(36)29-26(20-11-17-24(18-12-20)34(4)5)32-25(19-9-15-23(16-10-19)33(2)3)28(40(29,37)38)27(35)21-7-13-22(31)14-8-21/h7-18,25-26,28-29,32H,6H2,1-5H3
InChIKeyQXQGFNSRUOSMBA-UHFFFAOYSA-N
XLogP4.46
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.14
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chlorobenzoyl)-3,5-bis[4-(dimethylamino)phenyl]-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The IUPAC name of ethyl 6-(4-chlorobenzoyl)-3,5-bis[4-(dimethylamino)phenyl]-1,1-dioxo-1,4-thiazinane-2-carboxylate (CID 45482848) is ethyl 6-(4-chlorobenzoyl)-3,5-bis[4-(dimethylamino)phenyl]-1,1-dioxo-1,4-thiazinane-2-carboxylate.
What is the SMILES notation for ethyl 6-(4-chlorobenzoyl)-3,5-bis[4-(dimethylamino)phenyl]-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The canonical SMILES for ethyl 6-(4-chlorobenzoyl)-3,5-bis[4-(dimethylamino)phenyl]-1,1-dioxo-1,4-thiazinane-2-carboxylate is CCOC(=O)C1C(c2ccc(N(C)C)cc2)NC(c2ccc(N(C)C)cc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O.
What is the InChIKey of ethyl 6-(4-chlorobenzoyl)-3,5-bis[4-(dimethylamino)phenyl]-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The InChIKey is QXQGFNSRUOSMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O5S/c1-6-39-30(36)29-26(20-11-17-24(18-12-20)34(4)5)32-25(19-9-15-23(16-10-19)33(2)3)28(40(29,37)38)27(35)21-7-13-22(31)14-8-21/h7-18,25-26,28-29,32H,6H2,1-5H3.
What are the key properties of ethyl 6-(4-chlorobenzoyl)-3,5-bis[4-(dimethylamino)phenyl]-1,1-dioxo-1,4-thiazinane-2-carboxylate?
ethyl 6-(4-chlorobenzoyl)-3,5-bis[4-(dimethylamino)phenyl]-1,1-dioxo-1,4-thiazinane-2-carboxylate has a molecular weight of 584.14 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-chlorobenzoyl)-3,5-bis[4-(dimethylamino)phenyl]-1,1-dioxo-1,4-thiazinane-2-carboxylate is sourced from PubChem (CID 45482848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).