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

C15H10N4O3S3 — CID 7702374

IUPAC2-[(1S)-1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESC[C@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C15H10N4O3S3/c1-8(13-17-18-14(22-13)11-3-2-6-23-11)24-15-16-10-5-4-9(19(20)21)7-12(10)25-15/h2-8H,1H3/t8-/m0/s1
InChIKeyAIOHWAYGZPZAFO-QMMMGPOBSA-N
MW390.47 g/mol
LogP5.17
Rot. Bonds5

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

2-[(1S)-1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 7702374) has the molecular formula C15H10N4O3S3 and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-[(1S)-1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1S)-1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID7702374
Molecular FormulaC15H10N4O3S3
Molecular Weight390.47 g/mol
Exact Mass389.99
IUPAC Name2-[(1S)-1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESC[C@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C15H10N4O3S3/c1-8(13-17-18-14(22-13)11-3-2-6-23-11)24-15-16-10-5-4-9(19(20)21)7-12(10)25-15/h2-8H,1H3/t8-/m0/s1
InChIKeyAIOHWAYGZPZAFO-QMMMGPOBSA-N
XLogP5.17
TPSA94.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.47
LogP ≤ 55.17
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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Related Compounds

6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064
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CID 18708812
methyl 5-[1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]furan-2-carboxylate
CID 47026117
6-methyl-2-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylpyrimidin-4-amine
CID 95153739
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
2-[(1S)-1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 40633215
2-(4-methylphenyl)-5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-oxadiazole
CID 56554238
2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7715911
3-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 45281325
2-[(1R)-1-(3-methoxyphenyl)sulfanylethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 39044732
(2S)-1-(4-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propan-1-one
CID 8916219
[(S)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate
CID 1416705

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(1S)-1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (CID 7702374) is 2-[(1S)-1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1S)-1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1S)-1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is C[C@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)c1nnc(-c2cccs2)o1.
What is the InChIKey of 2-[(1S)-1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is AIOHWAYGZPZAFO-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H10N4O3S3/c1-8(13-17-18-14(22-13)11-3-2-6-23-11)24-15-16-10-5-4-9(19(20)21)7-12(10)25-15/h2-8H,1H3/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
2-[(1S)-1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 390.47 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 7702374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).