N-[(5E)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

C15H14Cl2N2O3S — CID 126091632

IUPACN-[(5E)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCCCOc1c(Cl)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1Cl
InChIInChI=1S/C15H14Cl2N2O3S/c1-3-4-22-13-10(16)5-9(6-11(13)17)7-12-14(21)19-15(23-12)18-8(2)20/h5-7H,3-4H2,1-2H3,(H,18,19,20,21)/b12-7+
InChIKeyWWTRQAWZPXFKLD-KPKJPENVSA-N
MW373.26 g/mol
LogP3.89
Rot. Bonds4

About N-[(5E)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

N-[(5E)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (PubChem CID 126091632) has the molecular formula C15H14Cl2N2O3S and a molecular weight of 373.26 g/mol. Its IUPAC name is N-[(5E)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(5E)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
PubChem CID126091632
Molecular FormulaC15H14Cl2N2O3S
Molecular Weight373.26 g/mol
Exact Mass372.01
IUPAC NameN-[(5E)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCCCOc1c(Cl)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1Cl
InChIInChI=1S/C15H14Cl2N2O3S/c1-3-4-22-13-10(16)5-9(6-11(13)17)7-12-14(21)19-15(23-12)18-8(2)20/h5-7H,3-4H2,1-2H3,(H,18,19,20,21)/b12-7+
InChIKeyWWTRQAWZPXFKLD-KPKJPENVSA-N
XLogP3.89
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5Z)-5-[(3-chloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126032266
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-chloro-4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 7333904
N-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2175386
N-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2248497
N-[(5Z)-5-[(3,5-dibromo-2-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6001454
N-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126033569
N-[5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 3424747
N-[5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 1326514
N-[(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6380740
N-[5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 4007476
2-[4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chlorophenoxy]-N-(4-chlorophenyl)acetamide
CID 5210562

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[(5E)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (CID 126091632) is N-[(5E)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[(5E)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[(5E)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is CCCOc1c(Cl)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1Cl.
What is the InChIKey of N-[(5E)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The InChIKey is WWTRQAWZPXFKLD-KPKJPENVSA-N. The full InChI is InChI=1S/C15H14Cl2N2O3S/c1-3-4-22-13-10(16)5-9(6-11(13)17)7-12-14(21)19-15(23-12)18-8(2)20/h5-7H,3-4H2,1-2H3,(H,18,19,20,21)/b12-7+.
What are the key properties of N-[(5E)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
N-[(5E)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide has a molecular weight of 373.26 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 126091632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).