(5Z)-2-amino-5-[[3-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-1,3-thiazol-4-one

C23H26N2O3S — CID 30851665

IUPAC(5Z)-2-amino-5-[[3-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCC[C@H](C)c1ccc(OCCCOc2cccc(/C=C3\SC(N)=NC3=O)c2)cc1
InChIInChI=1S/C23H26N2O3S/c1-3-16(2)18-8-10-19(11-9-18)27-12-5-13-28-20-7-4-6-17(14-20)15-21-22(26)25-23(24)29-21/h4,6-11,14-16H,3,5,12-13H2,1-2H3,(H2,24,25,26)/b21-15-/t16-/m0/s1
InChIKeyJSEYMIRQUFRYMI-NOEYKIMYSA-N
MW410.54 g/mol
LogP4.98
Rot. Bonds9

About (5Z)-2-amino-5-[[3-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-1,3-thiazol-4-one

(5Z)-2-amino-5-[[3-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 30851665) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is (5Z)-2-amino-5-[[3-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[[3-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID30851665
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name(5Z)-2-amino-5-[[3-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCC[C@H](C)c1ccc(OCCCOc2cccc(/C=C3\SC(N)=NC3=O)c2)cc1
InChIInChI=1S/C23H26N2O3S/c1-3-16(2)18-8-10-19(11-9-18)27-12-5-13-28-20-7-4-6-17(14-20)15-21-22(26)25-23(24)29-21/h4,6-11,14-16H,3,5,12-13H2,1-2H3,(H2,24,25,26)/b21-15-/t16-/m0/s1
InChIKeyJSEYMIRQUFRYMI-NOEYKIMYSA-N
XLogP4.98
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895130
(5E)-2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 7303722
2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895832
(5Z)-2-amino-5-[(4-butoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 19176660
(5Z)-2-amino-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2182073
2-amino-5-[[3-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2896049
2-amino-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2889992
2-amino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1205808
(5E)-2-amino-5-[(3-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2243866
(5E)-2-amino-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277846
(5Z)-2-amino-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 1252746
2-amino-5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895575

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[[3-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-amino-5-[[3-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 30851665) is (5Z)-2-amino-5-[[3-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-[[3-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-[[3-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-1,3-thiazol-4-one is CC[C@H](C)c1ccc(OCCCOc2cccc(/C=C3\SC(N)=NC3=O)c2)cc1.
What is the InChIKey of (5Z)-2-amino-5-[[3-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is JSEYMIRQUFRYMI-NOEYKIMYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-3-16(2)18-8-10-19(11-9-18)27-12-5-13-28-20-7-4-6-17(14-20)15-21-22(26)25-23(24)29-21/h4,6-11,14-16H,3,5,12-13H2,1-2H3,(H2,24,25,26)/b21-15-/t16-/m0/s1.
What are the key properties of (5Z)-2-amino-5-[[3-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-amino-5-[[3-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 410.54 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[[3-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 30851665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).