N-[(5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

C23H21ClN2O4S — CID 126090300

IUPACN-[(5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESC=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OCc1cccc(Cl)c1
InChIInChI=1S/C23H21ClN2O4S/c1-4-6-17-9-16(12-20-22(28)26-23(31-20)25-14(2)27)11-19(29-3)21(17)30-13-15-7-5-8-18(24)10-15/h4-5,7-12H,1,6,13H2,2-3H3,(H,25,26,27,28)/b20-12+
InChIKeyLWVIZYNYXKJORG-UDWIEESQSA-N
MW456.95 g/mol
LogP4.76
Rot. Bonds7

About N-[(5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

N-[(5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (PubChem CID 126090300) has the molecular formula C23H21ClN2O4S and a molecular weight of 456.95 g/mol. Its IUPAC name is N-[(5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
PubChem CID126090300
Molecular FormulaC23H21ClN2O4S
Molecular Weight456.95 g/mol
Exact Mass456.09
IUPAC NameN-[(5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESC=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OCc1cccc(Cl)c1
InChIInChI=1S/C23H21ClN2O4S/c1-4-6-17-9-16(12-20-22(28)26-23(31-20)25-14(2)27)11-19(29-3)21(17)30-13-15-7-5-8-18(24)10-15/h4-5,7-12H,1,6,13H2,2-3H3,(H,25,26,27,28)/b20-12+
InChIKeyLWVIZYNYXKJORG-UDWIEESQSA-N
XLogP4.76
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.76
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 4007476
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-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126083202
N-[5-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 5107404
N-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 46496882
N-[(5E)-5-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126087472
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-4-hydroxy-5-prop-2-enylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6279024
N-[(5Z)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126031375
methyl (2R)-2-[(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126114701
(E)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126080010
(5E)-2-amino-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 1208807

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[(5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (CID 126090300) is N-[(5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[(5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[(5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OCc1cccc(Cl)c1.
What is the InChIKey of N-[(5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The InChIKey is LWVIZYNYXKJORG-UDWIEESQSA-N. The full InChI is InChI=1S/C23H21ClN2O4S/c1-4-6-17-9-16(12-20-22(28)26-23(31-20)25-14(2)27)11-19(29-3)21(17)30-13-15-7-5-8-18(24)10-15/h4-5,7-12H,1,6,13H2,2-3H3,(H,25,26,27,28)/b20-12+.
What are the key properties of N-[(5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
N-[(5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide has a molecular weight of 456.95 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 126090300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).