4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-N-[(3-methylthiophen-2-yl)methylideneamino]aniline

C22H19N3OS — CID 69476709

IUPAC4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-N-[(3-methylthiophen-2-yl)methylideneamino]aniline
SMILESCc1ccc(-c2ncco2)cc1-c1ccc(NN=Cc2sccc2C)cc1
InChIInChI=1S/C22H19N3OS/c1-15-3-4-18(22-23-10-11-26-22)13-20(15)17-5-7-19(8-6-17)25-24-14-21-16(2)9-12-27-21/h3-14,25H,1-2H3
InChIKeyRVTVKNRYJRLROB-UHFFFAOYSA-N
MW373.48 g/mol
LogP6.13
Rot. Bonds5

About 4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-N-[(3-methylthiophen-2-yl)methylideneamino]aniline

4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-N-[(3-methylthiophen-2-yl)methylideneamino]aniline (PubChem CID 69476709) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is 4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-N-[(3-methylthiophen-2-yl)methylideneamino]aniline.

Molecular Properties

Compound Name4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-N-[(3-methylthiophen-2-yl)methylideneamino]aniline
PubChem CID69476709
Molecular FormulaC22H19N3OS
Molecular Weight373.48 g/mol
Exact Mass373.12
IUPAC Name4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-N-[(3-methylthiophen-2-yl)methylideneamino]aniline
SMILESCc1ccc(-c2ncco2)cc1-c1ccc(NN=Cc2sccc2C)cc1
InChIInChI=1S/C22H19N3OS/c1-15-3-4-18(22-23-10-11-26-22)13-20(15)17-5-7-19(8-6-17)25-24-14-21-16(2)9-12-27-21/h3-14,25H,1-2H3
InChIKeyRVTVKNRYJRLROB-UHFFFAOYSA-N
XLogP6.13
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_B(4)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-N-[(3-methylthiophen-2-yl)methylideneamino]aniline?
The IUPAC name of 4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-N-[(3-methylthiophen-2-yl)methylideneamino]aniline (CID 69476709) is 4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-N-[(3-methylthiophen-2-yl)methylideneamino]aniline.
What is the SMILES notation for 4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-N-[(3-methylthiophen-2-yl)methylideneamino]aniline?
The canonical SMILES for 4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-N-[(3-methylthiophen-2-yl)methylideneamino]aniline is Cc1ccc(-c2ncco2)cc1-c1ccc(NN=Cc2sccc2C)cc1.
What is the InChIKey of 4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-N-[(3-methylthiophen-2-yl)methylideneamino]aniline?
The InChIKey is RVTVKNRYJRLROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS/c1-15-3-4-18(22-23-10-11-26-22)13-20(15)17-5-7-19(8-6-17)25-24-14-21-16(2)9-12-27-21/h3-14,25H,1-2H3.
What are the key properties of 4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-N-[(3-methylthiophen-2-yl)methylideneamino]aniline?
4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-N-[(3-methylthiophen-2-yl)methylideneamino]aniline has a molecular weight of 373.48 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-N-[(3-methylthiophen-2-yl)methylideneamino]aniline is sourced from PubChem (CID 69476709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).