N-(1,3-benzothiazol-2-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C17H11N5O4S2 — CID 4209894

IUPACN-(1,3-benzothiazol-2-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1nc2ccccc2s1
InChIInChI=1S/C17H11N5O4S2/c23-14(19-16-18-12-6-1-2-7-13(12)28-16)9-27-17-21-20-15(26-17)10-4-3-5-11(8-10)22(24)25/h1-8H,9H2,(H,18,19,23)
InChIKeyARAJOQHSDPUSTQ-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.99
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4209894) has the molecular formula C17H11N5O4S2 and a molecular weight of 413.44 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID4209894
Molecular FormulaC17H11N5O4S2
Molecular Weight413.44 g/mol
Exact Mass413.03
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1nc2ccccc2s1
InChIInChI=1S/C17H11N5O4S2/c23-14(19-16-18-12-6-1-2-7-13(12)28-16)9-27-17-21-20-15(26-17)10-4-3-5-11(8-10)22(24)25/h1-8H,9H2,(H,18,19,23)
InChIKeyARAJOQHSDPUSTQ-UHFFFAOYSA-N
XLogP3.99
TPSA124.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
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

2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 5009282
N-naphthalen-2-yl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343641
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4022976
N-(3,4-dichlorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 56731776
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4648151
N-(1,3-benzothiazol-2-yl)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3989785
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3936980
2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 3134094
N-(2,4-dichlorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 56731773
N-(3-chloro-2-methylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343713
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126175299
N-[(2S)-3-methylbutan-2-yl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9344547

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 4209894) is N-(1,3-benzothiazol-2-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is ARAJOQHSDPUSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O4S2/c23-14(19-16-18-12-6-1-2-7-13(12)28-16)9-27-17-21-20-15(26-17)10-4-3-5-11(8-10)22(24)25/h1-8H,9H2,(H,18,19,23).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 413.44 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4209894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).