2-[2-methoxy-4-[(E)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]acetic acid

C17H18N2O6S — CID 6533108

IUPAC2-[2-methoxy-4-[(E)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]acetic acid
SMILESCOc1cc(/C=C2/SC(N3CCOCC3)=NC2=O)ccc1OCC(=O)O
InChIInChI=1S/C17H18N2O6S/c1-23-13-8-11(2-3-12(13)25-10-15(20)21)9-14-16(22)18-17(26-14)19-4-6-24-7-5-19/h2-3,8-9H,4-7,10H2,1H3,(H,20,21)/b14-9+
InChIKeyRCBHTFJJASXZJL-NTEUORMPSA-N
MW378.41 g/mol
LogP1.46
Rot. Bonds5

About 2-[2-methoxy-4-[(E)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]acetic acid

2-[2-methoxy-4-[(E)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]acetic acid (PubChem CID 6533108) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methoxy-4-[(E)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]acetic acid
PubChem CID6533108
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name2-[2-methoxy-4-[(E)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]acetic acid
SMILESCOc1cc(/C=C2/SC(N3CCOCC3)=NC2=O)ccc1OCC(=O)O
InChIInChI=1S/C17H18N2O6S/c1-23-13-8-11(2-3-12(13)25-10-15(20)21)9-14-16(22)18-17(26-14)19-4-6-24-7-5-19/h2-3,8-9H,4-7,10H2,1H3,(H,20,21)/b14-9+
InChIKeyRCBHTFJJASXZJL-NTEUORMPSA-N
XLogP1.46
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-methoxy-4-[(E)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]acetic acid with MolForge

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Related Compounds

(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 6218132
5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 71962423
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 671071
(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 1498167
5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one
CID 1300226
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11582614
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 1259702
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 17045321
5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 4753525
(5Z)-2-(azepan-1-yl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 21369741
5-[(2,5-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 2878536
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 704633

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(E)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methoxy-4-[(E)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]acetic acid (CID 6533108) is 2-[2-methoxy-4-[(E)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methoxy-4-[(E)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methoxy-4-[(E)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]acetic acid is COc1cc(/C=C2/SC(N3CCOCC3)=NC2=O)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methoxy-4-[(E)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is RCBHTFJJASXZJL-NTEUORMPSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-23-13-8-11(2-3-12(13)25-10-15(20)21)9-14-16(22)18-17(26-14)19-4-6-24-7-5-19/h2-3,8-9H,4-7,10H2,1H3,(H,20,21)/b14-9+.
What are the key properties of 2-[2-methoxy-4-[(E)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]acetic acid?
2-[2-methoxy-4-[(E)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 378.41 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(E)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 6533108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).