2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide

C15H17ClN2O2S — CID 55312472

IUPAC2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
SMILESC=C(C)CN(CC)C(=O)CSc1nc2ccc(Cl)cc2o1
InChIInChI=1S/C15H17ClN2O2S/c1-4-18(8-10(2)3)14(19)9-21-15-17-12-6-5-11(16)7-13(12)20-15/h5-7H,2,4,8-9H2,1,3H3
InChIKeyNHZLWFABBSUHDS-UHFFFAOYSA-N
MW324.83 g/mol
LogP4.00
Rot. Bonds6

About 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide

2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide (PubChem CID 55312472) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
PubChem CID55312472
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
SMILESC=C(C)CN(CC)C(=O)CSc1nc2ccc(Cl)cc2o1
InChIInChI=1S/C15H17ClN2O2S/c1-4-18(8-10(2)3)14(19)9-21-15-17-12-6-5-11(16)7-13(12)20-15/h5-7H,2,4,8-9H2,1,3H3
InChIKeyNHZLWFABBSUHDS-UHFFFAOYSA-N
XLogP4.00
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 7963499
N-benzyl-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methylacetamide
CID 7963506
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 95306501
3-[[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide
CID 9076180
5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole
CID 47105865
3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N,N-diethylpropanamide
CID 155522538
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7963348
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
CID 43067884
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide
CID 9006299
N-ethyl-N-(2-methylprop-2-enyl)-2-phenylsulfanylacetamide
CID 78762330
N-ethyl-N-(2-methylprop-2-enyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78761564
N-ethyl-N-(2-methylprop-2-enyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 47095346

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
The IUPAC name of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide (CID 55312472) is 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide.
What is the SMILES notation for 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
The canonical SMILES for 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide is C=C(C)CN(CC)C(=O)CSc1nc2ccc(Cl)cc2o1.
What is the InChIKey of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
The InChIKey is NHZLWFABBSUHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-4-18(8-10(2)3)14(19)9-21-15-17-12-6-5-11(16)7-13(12)20-15/h5-7H,2,4,8-9H2,1,3H3.
What are the key properties of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide has a molecular weight of 324.83 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide is sourced from PubChem (CID 55312472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).