S-[4-[[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate

C25H21N3O3S — CID 56533280

IUPACS-[4-[[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)cc1
InChIInChI=1S/C25H21N3O3S/c1-28(2)25(30)32-19-14-12-18(13-15-19)27-23(29)20-10-6-7-11-21(20)24-26-16-22(31-24)17-8-4-3-5-9-17/h3-16H,1-2H3,(H,27,29)
InChIKeyNYMJASVETXUADJ-UHFFFAOYSA-N
MW443.53 g/mol
LogP6.03
Rot. Bonds5

About S-[4-[[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56533280) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is S-[4-[[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56533280
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC NameS-[4-[[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)cc1
InChIInChI=1S/C25H21N3O3S/c1-28(2)25(30)32-19-14-12-18(13-15-19)27-23(29)20-10-6-7-11-21(20)24-26-16-22(31-24)17-8-4-3-5-9-17/h3-16H,1-2H3,(H,27,29)
InChIKeyNYMJASVETXUADJ-UHFFFAOYSA-N
XLogP6.03
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-phenylbenzamide
CID 36704097
2-(5-phenyl-1,3-oxazol-2-yl)-N-[4-(sulfamoylmethyl)phenyl]benzamide
CID 24676064
2-chloro-N-methyl-5-[[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]amino]benzamide
CID 55836034
2-[5-(4-ethoxyphenyl)-1,3-oxazol-2-yl]-N-phenylbenzamide
CID 100504090
2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(4-methoxyphenyl)benzamide
CID 36703629
2-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-N-(4-phenoxyphenyl)benzamide
CID 100509537
N-[4-fluoro-3-(methanesulfonamido)phenyl]-2-(5-phenyl-1,3-oxazol-2-yl)benzamide
CID 24659708
N-(3-chloro-4-cyanophenyl)-2-(5-phenyl-1,3-oxazol-2-yl)benzamide
CID 9456205
N-(4-bromophenyl)-2-[5-(4-ethoxyphenyl)-1,3-oxazol-2-yl]benzamide
CID 100504365
N-(4-ethylphenyl)-2-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]benzamide
CID 100502272
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(5-phenyl-1,3-oxazol-2-yl)benzamide
CID 17417464
2-(5-phenyl-1,3-oxazol-2-yl)-N-propylbenzamide
CID 24654497

Frequently Asked Questions

What is the IUPAC name of S-[4-[[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56533280) is S-[4-[[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NC(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)cc1.
What is the InChIKey of S-[4-[[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is NYMJASVETXUADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-28(2)25(30)32-19-14-12-18(13-15-19)27-23(29)20-10-6-7-11-21(20)24-26-16-22(31-24)17-8-4-3-5-9-17/h3-16H,1-2H3,(H,27,29).
What are the key properties of S-[4-[[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 443.53 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56533280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).