ethyl 2-[4,5-bis(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate

C21H21NO7S — CID 24881227

IUPACethyl 2-[4,5-bis(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(c2ccc(OC)cc2)=C(c2ccc(OC)cc2)S1(=O)=O
InChIInChI=1S/C21H21NO7S/c1-4-29-18(23)13-22-21(24)19(14-5-9-16(27-2)10-6-14)20(30(22,25)26)15-7-11-17(28-3)12-8-15/h5-12H,4,13H2,1-3H3
InChIKeyNLTWFRANSWJKKK-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.31
Rot. Bonds7

About ethyl 2-[4,5-bis(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate

ethyl 2-[4,5-bis(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate (PubChem CID 24881227) has the molecular formula C21H21NO7S and a molecular weight of 431.47 g/mol. Its IUPAC name is ethyl 2-[4,5-bis(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,5-bis(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate
PubChem CID24881227
Molecular FormulaC21H21NO7S
Molecular Weight431.47 g/mol
Exact Mass431.10
IUPAC Nameethyl 2-[4,5-bis(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(c2ccc(OC)cc2)=C(c2ccc(OC)cc2)S1(=O)=O
InChIInChI=1S/C21H21NO7S/c1-4-29-18(23)13-22-21(24)19(14-5-9-16(27-2)10-6-14)20(30(22,25)26)15-7-11-17(28-3)12-8-15/h5-12H,4,13H2,1-3H3
InChIKeyNLTWFRANSWJKKK-UHFFFAOYSA-N
XLogP2.31
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,5-bis(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[4,5-bis(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate (CID 24881227) is ethyl 2-[4,5-bis(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4,5-bis(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[4,5-bis(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate is CCOC(=O)CN1C(=O)C(c2ccc(OC)cc2)=C(c2ccc(OC)cc2)S1(=O)=O.
What is the InChIKey of ethyl 2-[4,5-bis(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate?
The InChIKey is NLTWFRANSWJKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7S/c1-4-29-18(23)13-22-21(24)19(14-5-9-16(27-2)10-6-14)20(30(22,25)26)15-7-11-17(28-3)12-8-15/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 2-[4,5-bis(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate?
ethyl 2-[4,5-bis(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate has a molecular weight of 431.47 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,5-bis(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate is sourced from PubChem (CID 24881227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).