(4E)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one

C20H16BrNO2S2 — CID 2299325

IUPAC(4E)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
SMILESC=CCSC1=N/C(=C/c2cc(Br)ccc2OCc2ccccc2)C(=O)S1
InChIInChI=1S/C20H16BrNO2S2/c1-2-10-25-20-22-17(19(23)26-20)12-15-11-16(21)8-9-18(15)24-13-14-6-4-3-5-7-14/h2-9,11-12H,1,10,13H2/b17-12+
InChIKeyXEBUKTNTMJPBNP-SFQUDFHCSA-N
MW446.39 g/mol
LogP5.92
Rot. Bonds6

About (4E)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one

(4E)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one (PubChem CID 2299325) has the molecular formula C20H16BrNO2S2 and a molecular weight of 446.39 g/mol. Its IUPAC name is (4E)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
PubChem CID2299325
Molecular FormulaC20H16BrNO2S2
Molecular Weight446.39 g/mol
Exact Mass444.98
IUPAC Name(4E)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
SMILESC=CCSC1=N/C(=C/c2cc(Br)ccc2OCc2ccccc2)C(=O)S1
InChIInChI=1S/C20H16BrNO2S2/c1-2-10-25-20-22-17(19(23)26-20)12-15-11-16(21)8-9-18(15)24-13-14-6-4-3-5-7-14/h2-9,11-12H,1,10,13H2/b17-12+
InChIKeyXEBUKTNTMJPBNP-SFQUDFHCSA-N
XLogP5.92
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 55.92
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2230609
(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2297299
(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2298444
(4Z)-4-(naphthalen-1-ylmethylidene)-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2297015
(4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 21216669
(4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2296571
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 16634009
4-[(5-bromothiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2923270
5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 3770801
(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2191535
2-[[4-[(2-bromophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid
CID 139610965
5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135496013

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4E)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one (CID 2299325) is (4E)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4E)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4E)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one is C=CCSC1=N/C(=C/c2cc(Br)ccc2OCc2ccccc2)C(=O)S1.
What is the InChIKey of (4E)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
The InChIKey is XEBUKTNTMJPBNP-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H16BrNO2S2/c1-2-10-25-20-22-17(19(23)26-20)12-15-11-16(21)8-9-18(15)24-13-14-6-4-3-5-7-14/h2-9,11-12H,1,10,13H2/b17-12+.
What are the key properties of (4E)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
(4E)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one has a molecular weight of 446.39 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2299325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).