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

C22H24N2O3S — CID 7500345

IUPAC(5Z)-2-amino-5-[[2-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCC[C@H](C)c1ccccc1OCCOc1ccccc1/C=C1\SC(N)=NC1=O
InChIInChI=1S/C22H24N2O3S/c1-3-15(2)17-9-5-7-11-19(17)27-13-12-26-18-10-6-4-8-16(18)14-20-21(25)24-22(23)28-20/h4-11,14-15H,3,12-13H2,1-2H3,(H2,23,24,25)/b20-14-/t15-/m0/s1
InChIKeyRBRWHLSOATUZHW-CPOQMQJTSA-N
MW396.51 g/mol
LogP4.59
Rot. Bonds8

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

(5Z)-2-amino-5-[[2-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 7500345) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is (5Z)-2-amino-5-[[2-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[[2-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID7500345
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name(5Z)-2-amino-5-[[2-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCC[C@H](C)c1ccccc1OCCOc1ccccc1/C=C1\SC(N)=NC1=O
InChIInChI=1S/C22H24N2O3S/c1-3-15(2)17-9-5-7-11-19(17)27-13-12-26-18-10-6-4-8-16(18)14-20-21(25)24-22(23)28-20/h4-11,14-15H,3,12-13H2,1-2H3,(H2,23,24,25)/b20-14-/t15-/m0/s1
InChIKeyRBRWHLSOATUZHW-CPOQMQJTSA-N
XLogP4.59
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.59
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

(5Z)-2-amino-5-[[2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2278188
(5Z)-2-amino-5-[[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277546
(5Z)-2-amino-5-[[2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277693
(5E)-2-amino-5-[[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277545
2-amino-5-[[2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895685
5-[[2-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3939356
5-[[2-[3-(2-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907548
2-amino-5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895675
[2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 2885442
4-(2-butan-2-ylphenoxy)butan-2-amine
CID 43118978
2-(2-butan-2-ylphenoxy)ethanolate
CID 164822470
N-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 1227524

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[[2-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-amino-5-[[2-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 7500345) is (5Z)-2-amino-5-[[2-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-[[2-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-[[2-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is CC[C@H](C)c1ccccc1OCCOc1ccccc1/C=C1\SC(N)=NC1=O.
What is the InChIKey of (5Z)-2-amino-5-[[2-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is RBRWHLSOATUZHW-CPOQMQJTSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-3-15(2)17-9-5-7-11-19(17)27-13-12-26-18-10-6-4-8-16(18)14-20-21(25)24-22(23)28-20/h4-11,14-15H,3,12-13H2,1-2H3,(H2,23,24,25)/b20-14-/t15-/m0/s1.
What are the key properties of (5Z)-2-amino-5-[[2-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-amino-5-[[2-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 396.51 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[[2-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 7500345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).