(5Z)-2-amino-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one

C22H24N2O3S — CID 2277937

IUPAC(5Z)-2-amino-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCC(C)(C)c1ccc(OCCOc2ccc(/C=C3\SC(N)=NC3=O)cc2)cc1
InChIInChI=1S/C22H24N2O3S/c1-22(2,3)16-6-10-18(11-7-16)27-13-12-26-17-8-4-15(5-9-17)14-19-20(25)24-21(23)28-19/h4-11,14H,12-13H2,1-3H3,(H2,23,24,25)/b19-14-
InChIKeyGPHWDEDNCMAKLO-RGEXLXHISA-N
MW396.51 g/mol
LogP4.37
Rot. Bonds6

About (5Z)-2-amino-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one

(5Z)-2-amino-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 2277937) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is (5Z)-2-amino-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID2277937
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name(5Z)-2-amino-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCC(C)(C)c1ccc(OCCOc2ccc(/C=C3\SC(N)=NC3=O)cc2)cc1
InChIInChI=1S/C22H24N2O3S/c1-22(2,3)16-6-10-18(11-7-16)27-13-12-26-17-8-4-15(5-9-17)14-19-20(25)24-21(23)28-19/h4-11,14H,12-13H2,1-3H3,(H2,23,24,25)/b19-14-
InChIKeyGPHWDEDNCMAKLO-RGEXLXHISA-N
XLogP4.37
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.37
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-[(4-butoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 19176660
(5E)-2-amino-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277846
(5E)-2-amino-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one
CID 18526834
2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2828980
2-amino-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2897088
acetic acid;(5E)-2-amino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 52997289
2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895130
4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzaldehyde
CID 1201096
(5Z)-2-amino-5-[[2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277693
2-amino-5-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895415
[3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-tert-butylbenzoate
CID 1295197
(5E)-2-amino-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 99902550

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-amino-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 2277937) is (5Z)-2-amino-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is CC(C)(C)c1ccc(OCCOc2ccc(/C=C3\SC(N)=NC3=O)cc2)cc1.
What is the InChIKey of (5Z)-2-amino-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is GPHWDEDNCMAKLO-RGEXLXHISA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-22(2,3)16-6-10-18(11-7-16)27-13-12-26-17-8-4-15(5-9-17)14-19-20(25)24-21(23)28-19/h4-11,14H,12-13H2,1-3H3,(H2,23,24,25)/b19-14-.
What are the key properties of (5Z)-2-amino-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-amino-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 396.51 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2277937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).