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

C13H10BrNO3S2 — CID 2934210

IUPAC[4-bromo-3-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
SMILESCSC1=NC(=Cc2cc(OC(C)=O)ccc2Br)C(=O)S1
InChIInChI=1S/C13H10BrNO3S2/c1-7(16)18-9-3-4-10(14)8(5-9)6-11-12(17)20-13(15-11)19-2/h3-6H,1-2H3
InChIKeyJOPGBTYPDKHGFE-UHFFFAOYSA-N
MW372.27 g/mol
LogP3.71
Rot. Bonds2

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

[4-bromo-3-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate (PubChem CID 2934210) has the molecular formula C13H10BrNO3S2 and a molecular weight of 372.27 g/mol. Its IUPAC name is [4-bromo-3-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-bromo-3-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
PubChem CID2934210
Molecular FormulaC13H10BrNO3S2
Molecular Weight372.27 g/mol
Exact Mass370.93
IUPAC Name[4-bromo-3-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
SMILESCSC1=NC(=Cc2cc(OC(C)=O)ccc2Br)C(=O)S1
InChIInChI=1S/C13H10BrNO3S2/c1-7(16)18-9-3-4-10(14)8(5-9)6-11-12(17)20-13(15-11)19-2/h3-6H,1-2H3
InChIKeyJOPGBTYPDKHGFE-UHFFFAOYSA-N
XLogP3.71
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2907375
2-[4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenoxy]acetate
CID 2278495
[2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2297026
2-[[4-[(2-bromophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid
CID 139610965
(4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2230609
(4Z)-4-[(5-bromofuran-2-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2234851
(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2230574
(4E)-4-[(4-methoxynaphthalen-1-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 885570
[4-bromo-3-[(carbamoylhydrazinylidene)methyl]phenyl] acetate
CID 168532899
(3-bromo-4-ethenylphenyl) acetate
CID 151856352
[4-[(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-bromo-6-methoxyphenyl] acetate
CID 2940741
[4-bromo-3-[(phenylhydrazinylidene)methyl]phenyl] acetate
CID 169382888

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate?
The IUPAC name of [4-bromo-3-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate (CID 2934210) is [4-bromo-3-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [4-bromo-3-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [4-bromo-3-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate is CSC1=NC(=Cc2cc(OC(C)=O)ccc2Br)C(=O)S1.
What is the InChIKey of [4-bromo-3-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate?
The InChIKey is JOPGBTYPDKHGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3S2/c1-7(16)18-9-3-4-10(14)8(5-9)6-11-12(17)20-13(15-11)19-2/h3-6H,1-2H3.
What are the key properties of [4-bromo-3-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate?
[4-bromo-3-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate has a molecular weight of 372.27 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 2934210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).