N-[(benzylideneamino)-phenylmethyl]-1-phenylmethanimine;1,3-thiazole-2-carbaldehyde

C25H21N3OS — CID 87491424

IUPACN-[(benzylideneamino)-phenylmethyl]-1-phenylmethanimine;1,3-thiazole-2-carbaldehyde
SMILESC(=NC(N=Cc1ccccc1)c1ccccc1)c1ccccc1.O=Cc1nccs1
InChIInChI=1S/C21H18N2.C4H3NOS/c1-4-10-18(11-5-1)16-22-21(20-14-8-3-9-15-20)23-17-19-12-6-2-7-13-19;6-3-4-5-1-2-7-4/h1-17,21H;1-3H
InChIKeyXLIXMTOCQWTEOC-UHFFFAOYSA-N
MW411.53 g/mol
LogP5.88
Rot. Bonds6

About N-[(benzylideneamino)-phenylmethyl]-1-phenylmethanimine;1,3-thiazole-2-carbaldehyde

N-[(benzylideneamino)-phenylmethyl]-1-phenylmethanimine;1,3-thiazole-2-carbaldehyde (PubChem CID 87491424) has the molecular formula C25H21N3OS and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[(benzylideneamino)-phenylmethyl]-1-phenylmethanimine;1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound NameN-[(benzylideneamino)-phenylmethyl]-1-phenylmethanimine;1,3-thiazole-2-carbaldehyde
PubChem CID87491424
Molecular FormulaC25H21N3OS
Molecular Weight411.53 g/mol
Exact Mass411.14
IUPAC NameN-[(benzylideneamino)-phenylmethyl]-1-phenylmethanimine;1,3-thiazole-2-carbaldehyde
SMILESC(=NC(N=Cc1ccccc1)c1ccccc1)c1ccccc1.O=Cc1nccs1
InChIInChI=1S/C21H18N2.C4H3NOS/c1-4-10-18(11-5-1)16-22-21(20-14-8-3-9-15-20)23-17-19-12-6-2-7-13-19;6-3-4-5-1-2-7-4/h1-17,21H;1-3H
InChIKeyXLIXMTOCQWTEOC-UHFFFAOYSA-N
XLogP5.88
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(benzylideneamino)-phenylmethyl]-1-phenylmethanimine;1,3-thiazole-2-carbaldehyde?
The IUPAC name of N-[(benzylideneamino)-phenylmethyl]-1-phenylmethanimine;1,3-thiazole-2-carbaldehyde (CID 87491424) is N-[(benzylideneamino)-phenylmethyl]-1-phenylmethanimine;1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for N-[(benzylideneamino)-phenylmethyl]-1-phenylmethanimine;1,3-thiazole-2-carbaldehyde?
The canonical SMILES for N-[(benzylideneamino)-phenylmethyl]-1-phenylmethanimine;1,3-thiazole-2-carbaldehyde is C(=NC(N=Cc1ccccc1)c1ccccc1)c1ccccc1.O=Cc1nccs1.
What is the InChIKey of N-[(benzylideneamino)-phenylmethyl]-1-phenylmethanimine;1,3-thiazole-2-carbaldehyde?
The InChIKey is XLIXMTOCQWTEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2.C4H3NOS/c1-4-10-18(11-5-1)16-22-21(20-14-8-3-9-15-20)23-17-19-12-6-2-7-13-19;6-3-4-5-1-2-7-4/h1-17,21H;1-3H.
What are the key properties of N-[(benzylideneamino)-phenylmethyl]-1-phenylmethanimine;1,3-thiazole-2-carbaldehyde?
N-[(benzylideneamino)-phenylmethyl]-1-phenylmethanimine;1,3-thiazole-2-carbaldehyde has a molecular weight of 411.53 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(benzylideneamino)-phenylmethyl]-1-phenylmethanimine;1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 87491424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).