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

C26H22ClN3O9S — CID 45482840

IUPACethyl 6-(4-chlorobenzoyl)-3,5-bis(3-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2cccc([N+](=O)[O-])c2)NC(c2cccc([N+](=O)[O-])c2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C26H22ClN3O9S/c1-2-39-26(32)25-22(17-6-4-8-20(14-17)30(35)36)28-21(16-5-3-7-19(13-16)29(33)34)24(40(25,37)38)23(31)15-9-11-18(27)12-10-15/h3-14,21-22,24-25,28H,2H2,1H3
InChIKeyDNYKWQSMQQBJDU-UHFFFAOYSA-N
MW587.99 g/mol
LogP4.14
Rot. Bonds8

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

ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate (PubChem CID 45482840) has the molecular formula C26H22ClN3O9S and a molecular weight of 587.99 g/mol. Its IUPAC name is ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chlorobenzoyl)-3,5-bis(3-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
PubChem CID45482840
Molecular FormulaC26H22ClN3O9S
Molecular Weight587.99 g/mol
Exact Mass587.08
IUPAC Nameethyl 6-(4-chlorobenzoyl)-3,5-bis(3-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2cccc([N+](=O)[O-])c2)NC(c2cccc([N+](=O)[O-])c2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C26H22ClN3O9S/c1-2-39-26(32)25-22(17-6-4-8-20(14-17)30(35)36)28-21(16-5-3-7-19(13-16)29(33)34)24(40(25,37)38)23(31)15-9-11-18(27)12-10-15/h3-14,21-22,24-25,28H,2H2,1H3
InChIKeyDNYKWQSMQQBJDU-UHFFFAOYSA-N
XLogP4.14
TPSA175.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.99
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The IUPAC name of ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate (CID 45482840) is ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate.
What is the SMILES notation for ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The canonical SMILES for ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate is CCOC(=O)C1C(c2cccc([N+](=O)[O-])c2)NC(c2cccc([N+](=O)[O-])c2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O.
What is the InChIKey of ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The InChIKey is DNYKWQSMQQBJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O9S/c1-2-39-26(32)25-22(17-6-4-8-20(14-17)30(35)36)28-21(16-5-3-7-19(13-16)29(33)34)24(40(25,37)38)23(31)15-9-11-18(27)12-10-15/h3-14,21-22,24-25,28H,2H2,1H3.
What are the key properties of ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate has a molecular weight of 587.99 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate is sourced from PubChem (CID 45482840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).