N-[4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide

C21H14ClN3O3S — CID 26496643

IUPACN-[4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)cs1
InChIInChI=1S/C21H14ClN3O3S/c1-13(26)25(17-8-3-2-4-9-17)21-23-16(12-29-21)11-18-20(27)28-19(24-18)14-6-5-7-15(22)10-14/h2-12H,1H3/b18-11-
InChIKeyOHUWKIPAFZRUGB-WQRHYEAKSA-N
MW423.88 g/mol
LogP4.83
Rot. Bonds4

About N-[4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide

N-[4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide (PubChem CID 26496643) has the molecular formula C21H14ClN3O3S and a molecular weight of 423.88 g/mol. Its IUPAC name is N-[4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
PubChem CID26496643
Molecular FormulaC21H14ClN3O3S
Molecular Weight423.88 g/mol
Exact Mass423.04
IUPAC NameN-[4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)cs1
InChIInChI=1S/C21H14ClN3O3S/c1-13(26)25(17-8-3-2-4-9-17)21-23-16(12-29-21)11-18-20(27)28-19(24-18)14-6-5-7-15(22)10-14/h2-12H,1H3/b18-11-
InChIKeyOHUWKIPAFZRUGB-WQRHYEAKSA-N
XLogP4.83
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 26475331
N-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)acetamide
CID 17485371
N-(3,4-dimethylphenyl)-N-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
CID 46687841
N-(3-chlorophenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide
CID 3728040
N-[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 43038013
N-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 43037996
N-[(Z)-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methylideneamino]acetamide
CID 9073997
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(3-chlorophenyl)methyl]prop-2-enamide
CID 9209863
N-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8856571
(4E)-4-[(5-bromothiophen-3-yl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
CID 47024923
(4E)-2-(3-chlorophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 689267
N-(3-chlorophenyl)-N-[4-[(Z)-(methylcarbamothioylhydrazinylidene)methyl]-1,3-thiazol-2-yl]acetamide
CID 9071789

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The IUPAC name of N-[4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide (CID 26496643) is N-[4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide.
What is the SMILES notation for N-[4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The canonical SMILES for N-[4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide is CC(=O)N(c1ccccc1)c1nc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)cs1.
What is the InChIKey of N-[4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The InChIKey is OHUWKIPAFZRUGB-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H14ClN3O3S/c1-13(26)25(17-8-3-2-4-9-17)21-23-16(12-29-21)11-18-20(27)28-19(24-18)14-6-5-7-15(22)10-14/h2-12H,1H3/b18-11-.
What are the key properties of N-[4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
N-[4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide has a molecular weight of 423.88 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide is sourced from PubChem (CID 26496643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).