2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]acetamide

C17H15N3O2S — CID 6862761

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
SMILESCc1ccc(/C=N/NC(=O)CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C17H15N3O2S/c1-12-6-8-13(9-7-12)10-18-20-16(21)11-23-17-19-14-4-2-3-5-15(14)22-17/h2-10H,11H2,1H3,(H,20,21)/b18-10+
InChIKeyJGXZAVWULGIUIY-VCHYOVAHSA-N
MW325.39 g/mol
LogP3.38
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]acetamide (PubChem CID 6862761) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
PubChem CID6862761
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
SMILESCc1ccc(/C=N/NC(=O)CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C17H15N3O2S/c1-12-6-8-13(9-7-12)10-18-20-16(21)11-23-17-19-14-4-2-3-5-15(14)22-17/h2-10H,11H2,1H3,(H,20,21)/b18-10+
InChIKeyJGXZAVWULGIUIY-VCHYOVAHSA-N
XLogP3.38
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]acetamide (CID 6862761) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]acetamide is Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3o2)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]acetamide?
The InChIKey is JGXZAVWULGIUIY-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-12-6-8-13(9-7-12)10-18-20-16(21)11-23-17-19-14-4-2-3-5-15(14)22-17/h2-10H,11H2,1H3,(H,20,21)/b18-10+.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]acetamide has a molecular weight of 325.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6862761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).