(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one

C14H14BrNO3S2 — CID 2230574

IUPAC(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
SMILESCCSC1=N/C(=C\c2cc(OC)c(OC)cc2Br)C(=O)S1
InChIInChI=1S/C14H14BrNO3S2/c1-4-20-14-16-10(13(17)21-14)5-8-6-11(18-2)12(19-3)7-9(8)15/h5-7H,4H2,1-3H3/b10-5-
InChIKeyQNQOSBPXVIUULX-YHYXMXQVSA-N
MW388.31 g/mol
LogP4.19
Rot. Bonds4

About (4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one

(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one (PubChem CID 2230574) has the molecular formula C14H14BrNO3S2 and a molecular weight of 388.31 g/mol. Its IUPAC name is (4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
PubChem CID2230574
Molecular FormulaC14H14BrNO3S2
Molecular Weight388.31 g/mol
Exact Mass386.96
IUPAC Name(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
SMILESCCSC1=N/C(=C\c2cc(OC)c(OC)cc2Br)C(=O)S1
InChIInChI=1S/C14H14BrNO3S2/c1-4-20-14-16-10(13(17)21-14)5-8-6-11(18-2)12(19-3)7-9(8)15/h5-7H,4H2,1-3H3/b10-5-
InChIKeyQNQOSBPXVIUULX-YHYXMXQVSA-N
XLogP4.19
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one (CID 2230574) is (4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one is CCSC1=N/C(=C\c2cc(OC)c(OC)cc2Br)C(=O)S1.
What is the InChIKey of (4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The InChIKey is QNQOSBPXVIUULX-YHYXMXQVSA-N. The full InChI is InChI=1S/C14H14BrNO3S2/c1-4-20-14-16-10(13(17)21-14)5-8-6-11(18-2)12(19-3)7-9(8)15/h5-7H,4H2,1-3H3/b10-5-.
What are the key properties of (4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one has a molecular weight of 388.31 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2230574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).