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

C12H8Cl2N2O2S — CID 2248497

IUPACN-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)NC1=NC(=O)/C(=C\c2ccc(Cl)c(Cl)c2)S1
InChIInChI=1S/C12H8Cl2N2O2S/c1-6(17)15-12-16-11(18)10(19-12)5-7-2-3-8(13)9(14)4-7/h2-5H,1H3,(H,15,16,17,18)/b10-5+
InChIKeyAMDLSARQEFZWIX-BJMVGYQFSA-N
MW315.18 g/mol
LogP3.10
Rot. Bonds1

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

N-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (PubChem CID 2248497) has the molecular formula C12H8Cl2N2O2S and a molecular weight of 315.18 g/mol. Its IUPAC name is N-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
PubChem CID2248497
Molecular FormulaC12H8Cl2N2O2S
Molecular Weight315.18 g/mol
Exact Mass313.97
IUPAC NameN-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)NC1=NC(=O)/C(=C\c2ccc(Cl)c(Cl)c2)S1
InChIInChI=1S/C12H8Cl2N2O2S/c1-6(17)15-12-16-11(18)10(19-12)5-7-2-3-8(13)9(14)4-7/h2-5H,1H3,(H,15,16,17,18)/b10-5+
InChIKeyAMDLSARQEFZWIX-BJMVGYQFSA-N
XLogP3.10
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 7333904
N-[(5Z)-5-[(3-chloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126032266
N-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)acetamide
CID 696268
N-[(5Z)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2223650
N-[(5E)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126091632
N-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2255687
2-[4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chlorophenoxy]-N-(4-chlorophenyl)acetamide
CID 5210562
N-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6371594
methyl 4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
CID 2255196
[4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenyl] 4-chlorobenzenesulfonate
CID 126088118
N-[(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 1319979
N-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126033569

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (CID 2248497) is N-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is CC(=O)NC1=NC(=O)/C(=C\c2ccc(Cl)c(Cl)c2)S1.
What is the InChIKey of N-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The InChIKey is AMDLSARQEFZWIX-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H8Cl2N2O2S/c1-6(17)15-12-16-11(18)10(19-12)5-7-2-3-8(13)9(14)4-7/h2-5H,1H3,(H,15,16,17,18)/b10-5+.
What are the key properties of N-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
N-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide has a molecular weight of 315.18 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 2248497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).