2-(4-methylphenyl)-5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-oxadiazole

C16H10N4O3S2 — CID 56554238

IUPAC2-(4-methylphenyl)-5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(Sc3nc4ccc([N+](=O)[O-])cc4s3)o2)cc1
InChIInChI=1S/C16H10N4O3S2/c1-9-2-4-10(5-3-9)14-18-19-15(23-14)25-16-17-12-7-6-11(20(21)22)8-13(12)24-16/h2-8H,1H3
InChIKeyJUHCDJNHGNONCV-UHFFFAOYSA-N
MW370.42 g/mol
LogP4.71
Rot. Bonds4

About 2-(4-methylphenyl)-5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-oxadiazole

2-(4-methylphenyl)-5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-oxadiazole (PubChem CID 56554238) has the molecular formula C16H10N4O3S2 and a molecular weight of 370.42 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-oxadiazole
PubChem CID56554238
Molecular FormulaC16H10N4O3S2
Molecular Weight370.42 g/mol
Exact Mass370.02
IUPAC Name2-(4-methylphenyl)-5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(Sc3nc4ccc([N+](=O)[O-])cc4s3)o2)cc1
InChIInChI=1S/C16H10N4O3S2/c1-9-2-4-10(5-3-9)14-18-19-15(23-14)25-16-17-12-7-6-11(20(21)22)8-13(12)24-16/h2-8H,1H3
InChIKeyJUHCDJNHGNONCV-UHFFFAOYSA-N
XLogP4.71
TPSA94.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.71
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

6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064
2-(1,3-benzothiazol-2-ylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 78805429
2-(4-methylphenoxy)-N-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]acetamide
CID 4623499
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide
CID 16854540
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
(5Z)-2-(4-methylphenyl)imino-5-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137036173
2-[(1S)-1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 7702374
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-nitro-1,3-benzothiazole
CID 18708812
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-nitrobenzonitrile
CID 9335833
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 78762985

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methylphenyl)-5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-oxadiazole (CID 56554238) is 2-(4-methylphenyl)-5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methylphenyl)-5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methylphenyl)-5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-oxadiazole is Cc1ccc(-c2nnc(Sc3nc4ccc([N+](=O)[O-])cc4s3)o2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-oxadiazole?
The InChIKey is JUHCDJNHGNONCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O3S2/c1-9-2-4-10(5-3-9)14-18-19-15(23-14)25-16-17-12-7-6-11(20(21)22)8-13(12)24-16/h2-8H,1H3.
What are the key properties of 2-(4-methylphenyl)-5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-oxadiazole?
2-(4-methylphenyl)-5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-oxadiazole has a molecular weight of 370.42 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 56554238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).