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

C20H19NO2S2 — CID 2181241

IUPAC(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one
SMILESCCCSC1=N/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)S1
InChIInChI=1S/C20H19NO2S2/c1-2-12-24-20-21-18(19(22)25-20)13-15-8-10-17(11-9-15)23-14-16-6-4-3-5-7-16/h3-11,13H,2,12,14H2,1H3/b18-13-
InChIKeyYDVLYWSVMORSPX-AQTBWJFISA-N
MW369.51 g/mol
LogP5.38
Rot. Bonds6

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

(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one (PubChem CID 2181241) has the molecular formula C20H19NO2S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one
PubChem CID2181241
Molecular FormulaC20H19NO2S2
Molecular Weight369.51 g/mol
Exact Mass369.09
IUPAC Name(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one
SMILESCCCSC1=N/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)S1
InChIInChI=1S/C20H19NO2S2/c1-2-12-24-20-21-18(19(22)25-20)13-15-8-10-17(11-9-15)23-14-16-6-4-3-5-7-16/h3-11,13H,2,12,14H2,1H3/b18-13-
InChIKeyYDVLYWSVMORSPX-AQTBWJFISA-N
XLogP5.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2296571
(4E)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 5296362
(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2298196
(4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one
CID 2181756
(5E)-2-methyl-5-[(4-phenylmethoxyphenyl)methylidene]-3H-pyrrol-4-one
CID 6508826
(4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one
CID 2191251
(5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 118327097
(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2297299
2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4608824
(5Z)-3-butyl-2-[4-[(4Z)-1-butyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]piperazin-1-yl]-5-[(4-phenylmethoxyphenyl)methylidene]imidazol-4-one
CID 71540482
2-[4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenoxy]acetate
CID 2278495
(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665278

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one (CID 2181241) is (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one is CCCSC1=N/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)S1.
What is the InChIKey of (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one?
The InChIKey is YDVLYWSVMORSPX-AQTBWJFISA-N. The full InChI is InChI=1S/C20H19NO2S2/c1-2-12-24-20-21-18(19(22)25-20)13-15-8-10-17(11-9-15)23-14-16-6-4-3-5-7-16/h3-11,13H,2,12,14H2,1H3/b18-13-.
What are the key properties of (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one?
(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one has a molecular weight of 369.51 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2181241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).