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

C14H12N4O3S — CID 46202519

IUPAC2-(4-nitrophenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,3,4-oxadiazole
SMILESCC(C)c1csc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)n1
InChIInChI=1S/C14H12N4O3S/c1-8(2)11-7-22-14(15-11)13-17-16-12(21-13)9-3-5-10(6-4-9)18(19)20/h3-8H,1-2H3
InChIKeyOOTNGWHIIUJOLE-UHFFFAOYSA-N
MW316.34 g/mol
LogP3.89
Rot. Bonds4

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

2-(4-nitrophenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,3,4-oxadiazole (PubChem CID 46202519) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-nitrophenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,3,4-oxadiazole
PubChem CID46202519
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name2-(4-nitrophenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,3,4-oxadiazole
SMILESCC(C)c1csc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)n1
InChIInChI=1S/C14H12N4O3S/c1-8(2)11-7-22-14(15-11)13-17-16-12(21-13)9-3-5-10(6-4-9)18(19)20/h3-8H,1-2H3
InChIKeyOOTNGWHIIUJOLE-UHFFFAOYSA-N
XLogP3.89
TPSA94.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-Methyl-1,3-thiazol-4-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 2744327
2-(4-Isopropylthiazol-2-yl)-5-phenyl-1,3,4-oxadiazole
CID 46202517
2-(4-Isopropylthiazol-2-yl)-5-p-tolyl-1,3,4-oxadiazole
CID 46202520
2-(4-Nitrophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole
CID 139220786
2-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 4785883
2-(4-Methylphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazole
CID 2744328
2-(1,3-Benzothiazol-2-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 12208013
2-[1-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 112795270
N,N-dimethyl-1-[4-[5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine
CID 59643582
Ethyl 2-[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-thiazol-4-yl]acetate
CID 4826866
[5-(4-Nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7469335
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7716389

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-nitrophenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,3,4-oxadiazole (CID 46202519) is 2-(4-nitrophenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-nitrophenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-nitrophenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,3,4-oxadiazole is CC(C)c1csc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)n1.
What is the InChIKey of 2-(4-nitrophenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,3,4-oxadiazole?
The InChIKey is OOTNGWHIIUJOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c1-8(2)11-7-22-14(15-11)13-17-16-12(21-13)9-3-5-10(6-4-9)18(19)20/h3-8H,1-2H3.
What are the key properties of 2-(4-nitrophenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,3,4-oxadiazole?
2-(4-nitrophenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,3,4-oxadiazole has a molecular weight of 316.34 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 46202519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).