[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(1,3-benzothiazol-2-yl)butanoate

C20H16N4O5S — CID 4842247

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(1,3-benzothiazol-2-yl)butanoate
SMILESO=C(CCCc1nc2ccccc2s1)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H16N4O5S/c25-19(7-3-6-18-21-15-4-1-2-5-16(15)30-18)28-12-17-22-23-20(29-17)13-8-10-14(11-9-13)24(26)27/h1-2,4-5,8-11H,3,6-7,12H2
InChIKeyQPJHIQWPPYRSNE-UHFFFAOYSA-N
MW424.44 g/mol
LogP4.32
Rot. Bonds8

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(1,3-benzothiazol-2-yl)butanoate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 4842247) has the molecular formula C20H16N4O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID4842247
Molecular FormulaC20H16N4O5S
Molecular Weight424.44 g/mol
Exact Mass424.08
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(1,3-benzothiazol-2-yl)butanoate
SMILESO=C(CCCc1nc2ccccc2s1)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H16N4O5S/c25-19(7-3-6-18-21-15-4-1-2-5-16(15)30-18)28-12-17-22-23-20(29-17)13-8-10-14(11-9-13)24(26)27/h1-2,4-5,8-11H,3,6-7,12H2
InChIKeyQPJHIQWPPYRSNE-UHFFFAOYSA-N
XLogP4.32
TPSA121.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Phenyl-5-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,3,4-oxadiazole
CID 12208031
2-(4-Nitrophenyl)-5-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,3,4-oxadiazole
CID 12208033
2-(4-Nitrophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole
CID 139220786
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7836444
2-[(4-Fluoro-1,3-benzothiazol-2-yl)methyl]-5-(4-isocyanophenyl)-1,3,4-oxadiazole
CID 158953497
2-(1,3-Benzothiazol-2-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 12208013
2-(1,3-Benzothiazol-6-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 139220790
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1,3-benzothiazole-6-carboxylate
CID 8138261
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1,3-benzothiazole-6-carboxylate
CID 8138263
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8267184
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8267188
[5-(4-Nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 30069459

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(1,3-benzothiazol-2-yl)butanoate (CID 4842247) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(1,3-benzothiazol-2-yl)butanoate is O=C(CCCc1nc2ccccc2s1)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is QPJHIQWPPYRSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5S/c25-19(7-3-6-18-21-15-4-1-2-5-16(15)30-18)28-12-17-22-23-20(29-17)13-8-10-14(11-9-13)24(26)27/h1-2,4-5,8-11H,3,6-7,12H2.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(1,3-benzothiazol-2-yl)butanoate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 424.44 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 4842247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).