[2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate

C15H12BrNO3S2 — CID 2297026

IUPAC[2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
SMILESC=CCSC1=N/C(=C/c2ccc(OC(C)=O)c(Br)c2)C(=O)S1
InChIInChI=1S/C15H12BrNO3S2/c1-3-6-21-15-17-12(14(19)22-15)8-10-4-5-13(11(16)7-10)20-9(2)18/h3-5,7-8H,1,6H2,2H3/b12-8+
InChIKeyQBWLWPNPSQFGDT-XYOKQWHBSA-N
MW398.30 g/mol
LogP4.26
Rot. Bonds4

About [2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate

[2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate (PubChem CID 2297026) has the molecular formula C15H12BrNO3S2 and a molecular weight of 398.30 g/mol. Its IUPAC name is [2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
PubChem CID2297026
Molecular FormulaC15H12BrNO3S2
Molecular Weight398.30 g/mol
Exact Mass396.94
IUPAC Name[2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
SMILESC=CCSC1=N/C(=C/c2ccc(OC(C)=O)c(Br)c2)C(=O)S1
InChIInChI=1S/C15H12BrNO3S2/c1-3-6-21-15-17-12(14(19)22-15)8-10-4-5-13(11(16)7-10)20-9(2)18/h3-5,7-8H,1,6H2,2H3/b12-8+
InChIKeyQBWLWPNPSQFGDT-XYOKQWHBSA-N
XLogP4.26
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate with MolForge

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Related Compounds

4-[(4-ethoxy-3-methylphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2923504
[5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate
CID 803661
[2-methoxy-4-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2907375
[2-ethoxy-6-nitro-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2191171
4-[[4-(dimethylamino)phenyl]methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2922492
(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2297299
[4-[(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-bromo-6-methoxyphenyl] acetate
CID 2940741
4-[(5-bromothiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2923270
(4E)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2299325
4-[(5-methylthiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2922980
[4-bromo-3-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2934210
[4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate
CID 1328808

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate?
The IUPAC name of [2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate (CID 2297026) is [2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate is C=CCSC1=N/C(=C/c2ccc(OC(C)=O)c(Br)c2)C(=O)S1.
What is the InChIKey of [2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate?
The InChIKey is QBWLWPNPSQFGDT-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H12BrNO3S2/c1-3-6-21-15-17-12(14(19)22-15)8-10-4-5-13(11(16)7-10)20-9(2)18/h3-5,7-8H,1,6H2,2H3/b12-8+.
What are the key properties of [2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate?
[2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate has a molecular weight of 398.30 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 2297026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).