N-[5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

C21H18ClFN2O4S — CID 1326514

IUPACN-[5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCCOc1cc(C=C2SC(NC(C)=O)=NC2=O)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C21H18ClFN2O4S/c1-3-28-17-9-14(10-18-20(27)25-21(30-18)24-12(2)26)8-16(22)19(17)29-11-13-4-6-15(23)7-5-13/h4-10H,3,11H2,1-2H3,(H,24,25,26,27)
InChIKeyOZMNMVOXTIPBIH-UHFFFAOYSA-N
MW448.90 g/mol
LogP4.56
Rot. Bonds6

About N-[5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

N-[5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (PubChem CID 1326514) has the molecular formula C21H18ClFN2O4S and a molecular weight of 448.90 g/mol. Its IUPAC name is N-[5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
PubChem CID1326514
Molecular FormulaC21H18ClFN2O4S
Molecular Weight448.90 g/mol
Exact Mass448.07
IUPAC NameN-[5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCCOc1cc(C=C2SC(NC(C)=O)=NC2=O)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C21H18ClFN2O4S/c1-3-28-17-9-14(10-18-20(27)25-21(30-18)24-12(2)26)8-16(22)19(17)29-11-13-4-6-15(23)7-5-13/h4-10H,3,11H2,1-2H3,(H,24,25,26,27)
InChIKeyOZMNMVOXTIPBIH-UHFFFAOYSA-N
XLogP4.56
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 54.56
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126083202
N-[5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 3424747
N-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6371594
N-[(5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126032322
N-[5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 4007476
N-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2175386
N-[(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 7333904
N-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126030512
N-[(5Z)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2175250
N-[(5E)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126091632
N-[(5E)-5-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126087472
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126217197

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (CID 1326514) is N-[5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is CCOc1cc(C=C2SC(NC(C)=O)=NC2=O)cc(Cl)c1OCc1ccc(F)cc1.
What is the InChIKey of N-[5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The InChIKey is OZMNMVOXTIPBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O4S/c1-3-28-17-9-14(10-18-20(27)25-21(30-18)24-12(2)26)8-16(22)19(17)29-11-13-4-6-15(23)7-5-13/h4-10H,3,11H2,1-2H3,(H,24,25,26,27).
What are the key properties of N-[5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
N-[5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide has a molecular weight of 448.90 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 1326514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).