2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

C22H22N2O2S — CID 2272601

IUPAC2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
SMILESCc1cc(C)cc(CSCC(=O)NN=Cc2c(O)ccc3ccccc23)c1
InChIInChI=1S/C22H22N2O2S/c1-15-9-16(2)11-17(10-15)13-27-14-22(26)24-23-12-20-19-6-4-3-5-18(19)7-8-21(20)25/h3-12,25H,13-14H2,1-2H3,(H,24,26)
InChIKeySBMOKMWKVIQENH-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.55
Rot. Bonds6

About 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (PubChem CID 2272601) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
PubChem CID2272601
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
SMILESCc1cc(C)cc(CSCC(=O)NN=Cc2c(O)ccc3ccccc23)c1
InChIInChI=1S/C22H22N2O2S/c1-15-9-16(2)11-17(10-15)13-27-14-22(26)24-23-12-20-19-6-4-3-5-18(19)7-8-21(20)25/h3-12,25H,13-14H2,1-2H3,(H,24,26)
InChIKeySBMOKMWKVIQENH-UHFFFAOYSA-N
XLogP4.55
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 172961658
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
CID 135615439
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]hexanediamide
CID 135616078
2-(2,4-dimethylphenyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 137258704
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 136764707
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137172339
N,N'-bis[(2-hydroxynaphthalen-1-yl)methylideneamino]heptanediamide
CID 3500050
1,3-bis[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 136829549
1,3-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 135533440
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 92663638
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 135491092
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]dodecanamide
CID 5068789

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (CID 2272601) is 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is Cc1cc(C)cc(CSCC(=O)NN=Cc2c(O)ccc3ccccc23)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The InChIKey is SBMOKMWKVIQENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-15-9-16(2)11-17(10-15)13-27-14-22(26)24-23-12-20-19-6-4-3-5-18(19)7-8-21(20)25/h3-12,25H,13-14H2,1-2H3,(H,24,26).
What are the key properties of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide has a molecular weight of 378.50 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is sourced from PubChem (CID 2272601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).