[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1,3-benzothiazole-6-carboxylate

C18H12N4O5S — CID 7701846

IUPAC[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1,3-benzothiazole-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2ncsc2c1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H12N4O5S/c1-10(26-18(23)12-4-7-14-15(8-12)28-9-19-14)16-20-21-17(27-16)11-2-5-13(6-3-11)22(24)25/h2-10H,1H3/t10-/m0/s1
InChIKeyFSJIECYCIPWVQZ-JTQLQIEISA-N
MW396.38 g/mol
LogP4.17
Rot. Bonds5

About [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1,3-benzothiazole-6-carboxylate

[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 7701846) has the molecular formula C18H12N4O5S and a molecular weight of 396.38 g/mol. Its IUPAC name is [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID7701846
Molecular FormulaC18H12N4O5S
Molecular Weight396.38 g/mol
Exact Mass396.05
IUPAC Name[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1,3-benzothiazole-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2ncsc2c1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H12N4O5S/c1-10(26-18(23)12-4-7-14-15(8-12)28-9-19-14)16-20-21-17(27-16)11-2-5-13(6-3-11)22(24)25/h2-10H,1H3/t10-/m0/s1
InChIKeyFSJIECYCIPWVQZ-JTQLQIEISA-N
XLogP4.17
TPSA121.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 54.17
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

(1-Oxo-1-pyrrolidin-1-ylpropan-2-yl) 1,3-benzothiazole-6-carboxylate
CID 3650575
(2-Oxooxolan-3-yl) 1,3-benzothiazole-6-carboxylate
CID 2998336
2-(4-Nitrophenyl)-5-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,3,4-oxadiazole
CID 12208033
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7836444
2-(1,3-Benzothiazol-6-yl)-5-phenyl-1,3,4-oxadiazole
CID 12208028
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
[2-(4-Fluoro-3-nitroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597171
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1,3-benzothiazole-6-carboxylate (CID 7701846) is [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1,3-benzothiazole-6-carboxylate is C[C@H](OC(=O)c1ccc2ncsc2c1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is FSJIECYCIPWVQZ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H12N4O5S/c1-10(26-18(23)12-4-7-14-15(8-12)28-9-19-14)16-20-21-17(27-16)11-2-5-13(6-3-11)22(24)25/h2-10H,1H3/t10-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1,3-benzothiazole-6-carboxylate?
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 396.38 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 7701846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).