2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-phenylphenyl)acetamide

C21H15N3O3S2 — CID 1336369

IUPAC2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
SMILESO=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C21H15N3O3S2/c25-20(22-17-9-5-4-8-16(17)14-6-2-1-3-7-14)13-28-21-23-18-11-10-15(24(26)27)12-19(18)29-21/h1-12H,13H2,(H,22,25)
InChIKeyUUWRJGNCFOPEPB-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.60
Rot. Bonds6

About 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-phenylphenyl)acetamide

2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-phenylphenyl)acetamide (PubChem CID 1336369) has the molecular formula C21H15N3O3S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-phenylphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
PubChem CID1336369
Molecular FormulaC21H15N3O3S2
Molecular Weight421.50 g/mol
Exact Mass421.06
IUPAC Name2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
SMILESO=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C21H15N3O3S2/c25-20(22-17-9-5-4-8-16(17)14-6-2-1-3-7-14)13-28-21-23-18-11-10-15(24(26)27)12-19(18)29-21/h1-12H,13H2,(H,22,25)
InChIKeyUUWRJGNCFOPEPB-UHFFFAOYSA-N
XLogP5.60
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-phenylphenyl)acetamide?
The IUPAC name of 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-phenylphenyl)acetamide (CID 1336369) is 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-phenylphenyl)acetamide.
What is the SMILES notation for 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-phenylphenyl)acetamide?
The canonical SMILES for 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-phenylphenyl)acetamide is O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)Nc1ccccc1-c1ccccc1.
What is the InChIKey of 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-phenylphenyl)acetamide?
The InChIKey is UUWRJGNCFOPEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S2/c25-20(22-17-9-5-4-8-16(17)14-6-2-1-3-7-14)13-28-21-23-18-11-10-15(24(26)27)12-19(18)29-21/h1-12H,13H2,(H,22,25).
What are the key properties of 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-phenylphenyl)acetamide?
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-phenylphenyl)acetamide has a molecular weight of 421.50 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-phenylphenyl)acetamide is sourced from PubChem (CID 1336369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).