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

C17H10N4O5S — CID 7190276

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1,3-benzothiazole-6-carboxylate
SMILESO=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc2ncsc2c1
InChIInChI=1S/C17H10N4O5S/c22-17(11-3-6-13-14(7-11)27-9-18-13)25-8-15-19-20-16(26-15)10-1-4-12(5-2-10)21(23)24/h1-7,9H,8H2
InChIKeyNDNOIRDPJDXBND-UHFFFAOYSA-N
MW382.36 g/mol
LogP3.61
Rot. Bonds5

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

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1,3-benzothiazole-6-carboxylate (PubChem CID 7190276) has the molecular formula C17H10N4O5S and a molecular weight of 382.36 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1,3-benzothiazole-6-carboxylate
PubChem CID7190276
Molecular FormulaC17H10N4O5S
Molecular Weight382.36 g/mol
Exact Mass382.04
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1,3-benzothiazole-6-carboxylate
SMILESO=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc2ncsc2c1
InChIInChI=1S/C17H10N4O5S/c22-17(11-3-6-13-14(7-11)27-9-18-13)25-8-15-19-20-16(26-15)10-1-4-12(5-2-10)21(23)24/h1-7,9H,8H2
InChIKeyNDNOIRDPJDXBND-UHFFFAOYSA-N
XLogP3.61
TPSA121.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 53.61
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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Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1,3-benzothiazole-6-carboxylate (CID 7190276) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1,3-benzothiazole-6-carboxylate is O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc2ncsc2c1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1,3-benzothiazole-6-carboxylate?
The InChIKey is NDNOIRDPJDXBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O5S/c22-17(11-3-6-13-14(7-11)27-9-18-13)25-8-15-19-20-16(26-15)10-1-4-12(5-2-10)21(23)24/h1-7,9H,8H2.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1,3-benzothiazole-6-carboxylate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1,3-benzothiazole-6-carboxylate has a molecular weight of 382.36 g/mol, XLogP of 3.61, 5 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 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 7190276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).