2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole

C15H14N4O3S2 — CID 46531374

IUPAC2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCc1nc(C)c(-c2nnc(SC(C)c3cccc([N+](=O)[O-])c3)o2)s1
InChIInChI=1S/C15H14N4O3S2/c1-8-13(24-10(3)16-8)14-17-18-15(22-14)23-9(2)11-5-4-6-12(7-11)19(20)21/h4-7,9H,1-3H3
InChIKeyZKFABXZOYWYSNU-UHFFFAOYSA-N
MW362.44 g/mol
LogP4.57
Rot. Bonds5

About 2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole

2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole (PubChem CID 46531374) has the molecular formula C15H14N4O3S2 and a molecular weight of 362.44 g/mol. Its IUPAC name is 2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
PubChem CID46531374
Molecular FormulaC15H14N4O3S2
Molecular Weight362.44 g/mol
Exact Mass362.05
IUPAC Name2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCc1nc(C)c(-c2nnc(SC(C)c3cccc([N+](=O)[O-])c3)o2)s1
InChIInChI=1S/C15H14N4O3S2/c1-8-13(24-10(3)16-8)14-17-18-15(22-14)23-9(2)11-5-4-6-12(7-11)19(20)21/h4-7,9H,1-3H3
InChIKeyZKFABXZOYWYSNU-UHFFFAOYSA-N
XLogP4.57
TPSA94.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 54.57
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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Related Compounds

2-(furan-2-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
CID 18091401
2-(3-chlorophenyl)-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 9382570
2-(2,4-dimethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
CID 18092321
2-methylsulfanyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazole
CID 25439389
2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
CID 25438445
2-[(1S)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
CID 25438448
N-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 9308412
(2S)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide
CID 9344925
propyl (2S)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 95636273
5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole
CID 40855787
2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
CID 43052842
2-[4-(1-methoxyethyl)-2-methylphenyl]-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole
CID 90155725

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole (CID 46531374) is 2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole is Cc1nc(C)c(-c2nnc(SC(C)c3cccc([N+](=O)[O-])c3)o2)s1.
What is the InChIKey of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is ZKFABXZOYWYSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S2/c1-8-13(24-10(3)16-8)14-17-18-15(22-14)23-9(2)11-5-4-6-12(7-11)19(20)21/h4-7,9H,1-3H3.
What are the key properties of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole?
2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 362.44 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 46531374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).