[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate

C21H17BrN2O4S — CID 2904773

IUPAC[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate
SMILESO=C1N=C(N2CCOCC2)SC1=Cc1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H17BrN2O4S/c22-16-5-3-15(4-6-16)20(26)28-17-7-1-14(2-8-17)13-18-19(25)23-21(29-18)24-9-11-27-12-10-24/h1-8,13H,9-12H2
InChIKeyTUEZYLBQIKJPNP-UHFFFAOYSA-N
MW473.35 g/mol
LogP3.97
Rot. Bonds3

About [4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate

[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate (PubChem CID 2904773) has the molecular formula C21H17BrN2O4S and a molecular weight of 473.35 g/mol. Its IUPAC name is [4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate
PubChem CID2904773
Molecular FormulaC21H17BrN2O4S
Molecular Weight473.35 g/mol
Exact Mass472.01
IUPAC Name[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate
SMILESO=C1N=C(N2CCOCC2)SC1=Cc1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H17BrN2O4S/c22-16-5-3-15(4-6-16)20(26)28-17-7-1-14(2-8-17)13-18-19(25)23-21(29-18)24-9-11-27-12-10-24/h1-8,13H,9-12H2
InChIKeyTUEZYLBQIKJPNP-UHFFFAOYSA-N
XLogP3.97
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate
CID 1370336
[4-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] benzoate
CID 3819239
5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 1401714
(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 985001
5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 5214441
(5Z)-5-[(4-bromophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 21369718
5-(furan-3-ylmethylidene)-2-morpholin-4-yl-1,3-thiazol-4-one
CID 6614726
(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 1498167
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 2222668
(5E)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 24958764
[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 1206337
(5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 676196

Frequently Asked Questions

What is the IUPAC name of [4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate (CID 2904773) is [4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate is O=C1N=C(N2CCOCC2)SC1=Cc1ccc(OC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate?
The InChIKey is TUEZYLBQIKJPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O4S/c22-16-5-3-15(4-6-16)20(26)28-17-7-1-14(2-8-17)13-18-19(25)23-21(29-18)24-9-11-27-12-10-24/h1-8,13H,9-12H2.
What are the key properties of [4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate?
[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate has a molecular weight of 473.35 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 2904773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).