N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)methanimine

C19H14N2OS — CID 1227593

IUPACN-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)methanimine
SMILESCc1ccc(/C=N/c2cccc(-c3nc4ccccc4o3)c2)s1
InChIInChI=1S/C19H14N2OS/c1-13-9-10-16(23-13)12-20-15-6-4-5-14(11-15)19-21-17-7-2-3-8-18(17)22-19/h2-12H,1H3/b20-12+
InChIKeyGNTWQGIZZRQNAN-UDWIEESQSA-N
MW318.40 g/mol
LogP5.62
Rot. Bonds3

About N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)methanimine

N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)methanimine (PubChem CID 1227593) has the molecular formula C19H14N2OS and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)methanimine.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)methanimine
PubChem CID1227593
Molecular FormulaC19H14N2OS
Molecular Weight318.40 g/mol
Exact Mass318.08
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)methanimine
SMILESCc1ccc(/C=N/c2cccc(-c3nc4ccccc4o3)c2)s1
InChIInChI=1S/C19H14N2OS/c1-13-9-10-16(23-13)12-20-15-6-4-5-14(11-15)19-21-17-7-2-3-8-18(17)22-19/h2-12H,1H3/b20-12+
InChIKeyGNTWQGIZZRQNAN-UDWIEESQSA-N
XLogP5.62
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.40
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)methanimine?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)methanimine (CID 1227593) is N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)methanimine.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)methanimine?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)methanimine is Cc1ccc(/C=N/c2cccc(-c3nc4ccccc4o3)c2)s1.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)methanimine?
The InChIKey is GNTWQGIZZRQNAN-UDWIEESQSA-N. The full InChI is InChI=1S/C19H14N2OS/c1-13-9-10-16(23-13)12-20-15-6-4-5-14(11-15)19-21-17-7-2-3-8-18(17)22-19/h2-12H,1H3/b20-12+.
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)methanimine?
N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)methanimine has a molecular weight of 318.40 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)methanimine is sourced from PubChem (CID 1227593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).