3-chloro-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide

C20H17ClFN3O2S — CID 51067230

IUPAC3-chloro-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide
SMILESCc1cs/c(=N\C(=O)c2cccc(Cl)c2)n1CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H17ClFN3O2S/c1-13-12-28-20(24-19(27)15-3-2-4-16(21)9-15)25(13)11-18(26)23-10-14-5-7-17(22)8-6-14/h2-9,12H,10-11H2,1H3,(H,23,26)/b24-20-
InChIKeyPOWGWZRITBCINM-GFMRDNFCSA-N
MW417.89 g/mol
LogP3.71
Rot. Bonds5

About 3-chloro-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide

3-chloro-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide (PubChem CID 51067230) has the molecular formula C20H17ClFN3O2S and a molecular weight of 417.89 g/mol. Its IUPAC name is 3-chloro-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide
PubChem CID51067230
Molecular FormulaC20H17ClFN3O2S
Molecular Weight417.89 g/mol
Exact Mass417.07
IUPAC Name3-chloro-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide
SMILESCc1cs/c(=N\C(=O)c2cccc(Cl)c2)n1CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H17ClFN3O2S/c1-13-12-28-20(24-19(27)15-3-2-4-16(21)9-15)25(13)11-18(26)23-10-14-5-7-17(22)8-6-14/h2-9,12H,10-11H2,1H3,(H,23,26)/b24-20-
InChIKeyPOWGWZRITBCINM-GFMRDNFCSA-N
XLogP3.71
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

5-[[2-(3-chlorobenzoyl)imino-4-methyl-1,3-thiazol-3-yl]methyl]-N-cyclopropylfuran-2-carboxamide
CID 46137217
3-chloro-N-[3-[2-(ethylamino)-2-oxoethyl]-1,3-thiazol-2-ylidene]benzamide
CID 51067241
N-[3-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]-3-methoxybenzamide
CID 90488296
4-[[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]methyl]benzoic acid
CID 43171939
ethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4098317
3-N-(4-chloro-2-methylphenyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
CID 109054705
2-[2-(3-chlorobenzoyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetic acid
CID 71536727
N-[(3-chlorophenyl)methyl]-2-[6-methyl-3-(methylcarbamoylamino)-2-oxo-1-pyridinyl]acetamide
CID 87050577
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 27185871
N-[2-(3-chlorophenyl)ethyl]-N'-[(4-fluorophenyl)methyl]oxamide
CID 108984928
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 113201465
N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 86924926

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide?
The IUPAC name of 3-chloro-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide (CID 51067230) is 3-chloro-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide?
The canonical SMILES for 3-chloro-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide is Cc1cs/c(=N\C(=O)c2cccc(Cl)c2)n1CC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 3-chloro-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide?
The InChIKey is POWGWZRITBCINM-GFMRDNFCSA-N. The full InChI is InChI=1S/C20H17ClFN3O2S/c1-13-12-28-20(24-19(27)15-3-2-4-16(21)9-15)25(13)11-18(26)23-10-14-5-7-17(22)8-6-14/h2-9,12H,10-11H2,1H3,(H,23,26)/b24-20-.
What are the key properties of 3-chloro-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide?
3-chloro-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide has a molecular weight of 417.89 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide is sourced from PubChem (CID 51067230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).