(5E)-5-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one

C19H20N2O3S2 — CID 68894916

IUPAC(5E)-5-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
SMILESCSC1=NC(=O)/C(=C\c2ccc(OCc3ncc(C(C)(C)C)o3)cc2)S1
InChIInChI=1S/C19H20N2O3S2/c1-19(2,3)15-10-20-16(24-15)11-23-13-7-5-12(6-8-13)9-14-17(22)21-18(25-4)26-14/h5-10H,11H2,1-4H3/b14-9+
InChIKeyVAYKWVGWZNQQJW-NTEUORMPSA-N
MW388.51 g/mol
LogP4.88
Rot. Bonds4

About (5E)-5-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one

(5E)-5-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one (PubChem CID 68894916) has the molecular formula C19H20N2O3S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is (5E)-5-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
PubChem CID68894916
Molecular FormulaC19H20N2O3S2
Molecular Weight388.51 g/mol
Exact Mass388.09
IUPAC Name(5E)-5-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
SMILESCSC1=NC(=O)/C(=C\c2ccc(OCc3ncc(C(C)(C)C)o3)cc2)S1
InChIInChI=1S/C19H20N2O3S2/c1-19(2,3)15-10-20-16(24-15)11-23-13-7-5-12(6-8-13)9-14-17(22)21-18(25-4)26-14/h5-10H,11H2,1-4H3/b14-9+
InChIKeyVAYKWVGWZNQQJW-NTEUORMPSA-N
XLogP4.88
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[4-[(4-methylphenoxy)methyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 68896273
(5Z)-5-[[4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 68893528
5-[[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 68895772
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 11075920
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]phenyl]methanamine
CID 106484934
(5Z)-2-amino-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277937
(5E)-2-methylsulfanyl-5-(quinoxalin-6-ylmethylidene)-1,3-thiazol-4-one
CID 69254000
2-amino-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2897088
7-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-4-methylchromen-2-one
CID 47025690
(5Z)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 10577413
(5Z)-2-amino-5-[(4-butoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 19176660
(5Z)-5-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 125477626

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one (CID 68894916) is (5E)-5-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one is CSC1=NC(=O)/C(=C\c2ccc(OCc3ncc(C(C)(C)C)o3)cc2)S1.
What is the InChIKey of (5E)-5-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The InChIKey is VAYKWVGWZNQQJW-NTEUORMPSA-N. The full InChI is InChI=1S/C19H20N2O3S2/c1-19(2,3)15-10-20-16(24-15)11-23-13-7-5-12(6-8-13)9-14-17(22)21-18(25-4)26-14/h5-10H,11H2,1-4H3/b14-9+.
What are the key properties of (5E)-5-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
(5E)-5-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one has a molecular weight of 388.51 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one is sourced from PubChem (CID 68894916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).