2-[2-methoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone

C26H28N4O4S — CID 4560160

IUPAC2-[2-methoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone
SMILESC=CC/N=c1\scc(-c2ccccc2)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(OC)c1
InChIInChI=1S/C26H28N4O4S/c1-3-11-27-26-30(22(19-35-26)21-7-5-4-6-8-21)28-17-20-9-10-23(24(16-20)32-2)34-18-25(31)29-12-14-33-15-13-29/h3-10,16-17,19H,1,11-15,18H2,2H3/b27-26-,28-17?
InChIKeyCIPNQVDRFSEQMG-ITDMPDGGSA-N
MW492.60 g/mol
LogP3.43
Rot. Bonds9

About 2-[2-methoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone

2-[2-methoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone (PubChem CID 4560160) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[2-methoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone
PubChem CID4560160
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name2-[2-methoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone
SMILESC=CC/N=c1\scc(-c2ccccc2)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(OC)c1
InChIInChI=1S/C26H28N4O4S/c1-3-11-27-26-30(22(19-35-26)21-7-5-4-6-8-21)28-17-20-9-10-23(24(16-20)32-2)34-18-25(31)29-12-14-33-15-13-29/h3-10,16-17,19H,1,11-15,18H2,2H3/b27-26-,28-17?
InChIKeyCIPNQVDRFSEQMG-ITDMPDGGSA-N
XLogP3.43
TPSA77.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[2-methoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone (CID 4560160) is 2-[2-methoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[2-methoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[2-methoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone is C=CC/N=c1\scc(-c2ccccc2)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(OC)c1.
What is the InChIKey of 2-[2-methoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone?
The InChIKey is CIPNQVDRFSEQMG-ITDMPDGGSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-3-11-27-26-30(22(19-35-26)21-7-5-4-6-8-21)28-17-20-9-10-23(24(16-20)32-2)34-18-25(31)29-12-14-33-15-13-29/h3-10,16-17,19H,1,11-15,18H2,2H3/b27-26-,28-17?.
What are the key properties of 2-[2-methoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone?
2-[2-methoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone has a molecular weight of 492.60 g/mol, XLogP of 3.43, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 4560160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).