2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole

C17H11N5O3S — CID 127051018

IUPAC2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCc1nc(-c2cccnc2)sc1-c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H11N5O3S/c1-10-14(26-17(19-10)12-3-2-8-18-9-12)16-21-20-15(25-16)11-4-6-13(7-5-11)22(23)24/h2-9H,1H3
InChIKeyXKYVXTVKNVEIEA-UHFFFAOYSA-N
MW365.37 g/mol
LogP4.14
Rot. Bonds4

About 2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole

2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 127051018) has the molecular formula C17H11N5O3S and a molecular weight of 365.37 g/mol. Its IUPAC name is 2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID127051018
Molecular FormulaC17H11N5O3S
Molecular Weight365.37 g/mol
Exact Mass365.06
IUPAC Name2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCc1nc(-c2cccnc2)sc1-c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H11N5O3S/c1-10-14(26-17(19-10)12-3-2-8-18-9-12)16-21-20-15(25-16)11-4-6-13(7-5-11)22(23)24/h2-9H,1H3
InChIKeyXKYVXTVKNVEIEA-UHFFFAOYSA-N
XLogP4.14
TPSA107.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 127051018) is 2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole is Cc1nc(-c2cccnc2)sc1-c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is XKYVXTVKNVEIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O3S/c1-10-14(26-17(19-10)12-3-2-8-18-9-12)16-21-20-15(25-16)11-4-6-13(7-5-11)22(23)24/h2-9H,1H3.
What are the key properties of 2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 365.37 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 127051018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).