2-[[6-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate

C21H19N3O5S2 — CID 3852838

IUPAC2-[[6-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate
SMILESCC(=O)OCCSc1nc2ccc(NC(=O)CCn3c(=O)oc4ccccc43)cc2s1
InChIInChI=1S/C21H19N3O5S2/c1-13(25)28-10-11-30-20-23-15-7-6-14(12-18(15)31-20)22-19(26)8-9-24-16-4-2-3-5-17(16)29-21(24)27/h2-7,12H,8-11H2,1H3,(H,22,26)
InChIKeyBLIKHARJRULCQA-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.89
Rot. Bonds8

About 2-[[6-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate

2-[[6-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate (PubChem CID 3852838) has the molecular formula C21H19N3O5S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[[6-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate.

Molecular Properties

Compound Name2-[[6-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate
PubChem CID3852838
Molecular FormulaC21H19N3O5S2
Molecular Weight457.53 g/mol
Exact Mass457.08
IUPAC Name2-[[6-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate
SMILESCC(=O)OCCSc1nc2ccc(NC(=O)CCn3c(=O)oc4ccccc43)cc2s1
InChIInChI=1S/C21H19N3O5S2/c1-13(25)28-10-11-30-20-23-15-7-6-14(12-18(15)31-20)22-19(26)8-9-24-16-4-2-3-5-17(16)29-21(24)27/h2-7,12H,8-11H2,1H3,(H,22,26)
InChIKeyBLIKHARJRULCQA-UHFFFAOYSA-N
XLogP3.89
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 3789793
N-(2-methyl-1,3-benzothiazol-6-yl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
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N-(3-chloro-4-methoxyphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 7580962
N-(4-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 42370403
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl acetate
CID 142790595
N-(3,5-dimethoxyphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 7992559
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(phenylcarbamoylamino)phenyl]propanamide
CID 55504169
N-(3-acetylphenyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 4822292
N-(2-methyl-1,3-benzothiazol-6-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate?
The IUPAC name of 2-[[6-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate (CID 3852838) is 2-[[6-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate.
What is the SMILES notation for 2-[[6-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate?
The canonical SMILES for 2-[[6-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate is CC(=O)OCCSc1nc2ccc(NC(=O)CCn3c(=O)oc4ccccc43)cc2s1.
What is the InChIKey of 2-[[6-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate?
The InChIKey is BLIKHARJRULCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S2/c1-13(25)28-10-11-30-20-23-15-7-6-14(12-18(15)31-20)22-19(26)8-9-24-16-4-2-3-5-17(16)29-21(24)27/h2-7,12H,8-11H2,1H3,(H,22,26).
What are the key properties of 2-[[6-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate?
2-[[6-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate has a molecular weight of 457.53 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate is sourced from PubChem (CID 3852838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).