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

C24H21N3O3S — CID 39757047

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCc1ccc(COc2ccc(/C=N\NC(=O)CSc3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C24H21N3O3S/c1-17-6-8-19(9-7-17)15-29-20-12-10-18(11-13-20)14-25-27-23(28)16-31-24-26-21-4-2-3-5-22(21)30-24/h2-14H,15-16H2,1H3,(H,27,28)/b25-14-
InChIKeyKWEZFFDNOHVYKE-QFEZKATASA-N
MW431.52 g/mol
LogP4.96
Rot. Bonds8

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

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 39757047) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID39757047
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCc1ccc(COc2ccc(/C=N\NC(=O)CSc3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C24H21N3O3S/c1-17-6-8-19(9-7-17)15-29-20-12-10-18(11-13-20)14-25-27-23(28)16-31-24-26-21-4-2-3-5-22(21)30-24/h2-14H,15-16H2,1H3,(H,27,28)/b25-14-
InChIKeyKWEZFFDNOHVYKE-QFEZKATASA-N
XLogP4.96
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 6385994
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]acetamide
CID 5408332
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300487
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-methylphenyl)methylideneamino]acetamide
CID 935297
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]acetamide
CID 135890922
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 1426884
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(pyridin-4-ylmethoxy)phenyl]acetamide
CID 166195351
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 5418808
N-[[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
CID 1278365
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300478
2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 5029801
N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 19183113

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide (CID 39757047) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide is Cc1ccc(COc2ccc(/C=N\NC(=O)CSc3nc4ccccc4o3)cc2)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is KWEZFFDNOHVYKE-QFEZKATASA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-17-6-8-19(9-7-17)15-29-20-12-10-18(11-13-20)14-25-27-23(28)16-31-24-26-21-4-2-3-5-22(21)30-24/h2-14H,15-16H2,1H3,(H,27,28)/b25-14-.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 431.52 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 39757047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).