2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide

C17H15N3O3S — CID 135715721

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CSc1nc2ccccc2o1)c1ccccc1O
InChIInChI=1S/C17H15N3O3S/c1-11(12-6-2-4-8-14(12)21)19-20-16(22)10-24-17-18-13-7-3-5-9-15(13)23-17/h2-9,21H,10H2,1H3,(H,20,22)/b19-11+
InChIKeyQRIMJFHUJBMUCE-YBFXNURJSA-N
MW341.39 g/mol
LogP3.17
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide (PubChem CID 135715721) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
PubChem CID135715721
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CSc1nc2ccccc2o1)c1ccccc1O
InChIInChI=1S/C17H15N3O3S/c1-11(12-6-2-4-8-14(12)21)19-20-16(22)10-24-17-18-13-7-3-5-9-15(13)23-17/h2-9,21H,10H2,1H3,(H,20,22)/b19-11+
InChIKeyQRIMJFHUJBMUCE-YBFXNURJSA-N
XLogP3.17
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 7182405
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]acetamide
CID 7986716
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-1-cyclohexylethylideneamino]acetamide
CID 94844741
N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 137035525
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-methylphenyl)methylideneamino]acetamide
CID 935297
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136803400
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-hydroxy-5-methylphenyl)ethanone
CID 5012767
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-bromobenzohydrazide
CID 9340002
N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 136808329
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]acetamide
CID 6865426
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(2-chlorophenyl)methylideneamino]acetamide
CID 5394849

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide (CID 135715721) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide is C/C(=N\NC(=O)CSc1nc2ccccc2o1)c1ccccc1O.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide?
The InChIKey is QRIMJFHUJBMUCE-YBFXNURJSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-11(12-6-2-4-8-14(12)21)19-20-16(22)10-24-17-18-13-7-3-5-9-15(13)23-17/h2-9,21H,10H2,1H3,(H,20,22)/b19-11+.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide has a molecular weight of 341.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 135715721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).