[2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2,4-dichlorobenzoate

C20H18BrCl2NO4S — CID 1368569

IUPAC[2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2,4-dichlorobenzoate
SMILESCCOc1cc(C(=S)N2CCOCC2)cc(Br)c1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18BrCl2NO4S/c1-2-27-17-10-12(19(29)24-5-7-26-8-6-24)9-15(21)18(17)28-20(25)14-4-3-13(22)11-16(14)23/h3-4,9-11H,2,5-8H2,1H3
InChIKeyXFMBTHGGRWWORB-UHFFFAOYSA-N
MW519.24 g/mol
LogP5.38
Rot. Bonds5

About [2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2,4-dichlorobenzoate

[2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2,4-dichlorobenzoate (PubChem CID 1368569) has the molecular formula C20H18BrCl2NO4S and a molecular weight of 519.24 g/mol. Its IUPAC name is [2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2,4-dichlorobenzoate
PubChem CID1368569
Molecular FormulaC20H18BrCl2NO4S
Molecular Weight519.24 g/mol
Exact Mass516.95
IUPAC Name[2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2,4-dichlorobenzoate
SMILESCCOc1cc(C(=S)N2CCOCC2)cc(Br)c1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18BrCl2NO4S/c1-2-27-17-10-12(19(29)24-5-7-26-8-6-24)9-15(21)18(17)28-20(25)14-4-3-13(22)11-16(14)23/h3-4,9-11H,2,5-8H2,1H3
InChIKeyXFMBTHGGRWWORB-UHFFFAOYSA-N
XLogP5.38
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.24
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-6-ethoxy-4-formylphenyl) 2,4-dichlorobenzoate
CID 4766628
[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione
CID 4214217
(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-morpholin-4-ylmethanethione
CID 4650978
[4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2,5-dichlorobenzoate
CID 1329344
[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
CID 1261044
[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
CID 126378097
1-(5-chloro-2-ethoxyphenyl)-2-morpholin-4-ylethanone
CID 82051126
[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 3,4,5-trimethoxybenzoate
CID 3112741
[4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2-chloro-4-nitrobenzoate
CID 1326367
(6-bromo-3-ethoxy-2-methylphenyl)-morpholin-4-ylmethanone
CID 171369332
3-bromo-N'-(2,4-dichlorobenzoyl)-4-ethoxybenzohydrazide
CID 17073868
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 126001303

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2,4-dichlorobenzoate (CID 1368569) is [2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2,4-dichlorobenzoate is CCOc1cc(C(=S)N2CCOCC2)cc(Br)c1OC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2,4-dichlorobenzoate?
The InChIKey is XFMBTHGGRWWORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrCl2NO4S/c1-2-27-17-10-12(19(29)24-5-7-26-8-6-24)9-15(21)18(17)28-20(25)14-4-3-13(22)11-16(14)23/h3-4,9-11H,2,5-8H2,1H3.
What are the key properties of [2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2,4-dichlorobenzoate?
[2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2,4-dichlorobenzoate has a molecular weight of 519.24 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 1368569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).