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

C18H14BrNO2S2 — CID 2230609

IUPAC(4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCSC1=N/C(=C\c2cc(Br)ccc2OCc2ccccc2)C(=O)S1
InChIInChI=1S/C18H14BrNO2S2/c1-23-18-20-15(17(21)24-18)10-13-9-14(19)7-8-16(13)22-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b15-10-
InChIKeyOCIKLIMSYCODMN-GDNBJRDFSA-N
MW420.35 g/mol
LogP5.36
Rot. Bonds4

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

(4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (PubChem CID 2230609) has the molecular formula C18H14BrNO2S2 and a molecular weight of 420.35 g/mol. Its IUPAC name is (4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
PubChem CID2230609
Molecular FormulaC18H14BrNO2S2
Molecular Weight420.35 g/mol
Exact Mass418.96
IUPAC Name(4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCSC1=N/C(=C\c2cc(Br)ccc2OCc2ccccc2)C(=O)S1
InChIInChI=1S/C18H14BrNO2S2/c1-23-18-20-15(17(21)24-18)10-13-9-14(19)7-8-16(13)22-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b15-10-
InChIKeyOCIKLIMSYCODMN-GDNBJRDFSA-N
XLogP5.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.35
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_N(1)', 'substructure': 'N/A'}, {'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-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (CID 2230609) is (4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is CSC1=N/C(=C\c2cc(Br)ccc2OCc2ccccc2)C(=O)S1.
What is the InChIKey of (4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The InChIKey is OCIKLIMSYCODMN-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H14BrNO2S2/c1-23-18-20-15(17(21)24-18)10-13-9-14(19)7-8-16(13)22-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b15-10-.
What are the key properties of (4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
(4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one has a molecular weight of 420.35 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2230609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).