2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C19H17N3O3S2 — CID 7854209

IUPAC2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESO=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C19H17N3O3S2/c23-18(20-15-7-3-5-12-4-1-2-6-14(12)15)11-26-19-21-16-9-8-13(22(24)25)10-17(16)27-19/h1-2,4,6,8-10,15H,3,5,7,11H2,(H,20,23)/t15-/m0/s1
InChIKeyIRGURPQSHXOZRC-HNNXBMFYSA-N
MW399.50 g/mol
LogP4.49
Rot. Bonds5

About 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 7854209) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

Compound Name2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
PubChem CID7854209
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC Name2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESO=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C19H17N3O3S2/c23-18(20-15-7-3-5-12-4-1-2-6-14(12)15)11-26-19-21-16-9-8-13(22(24)25)10-17(16)27-19/h1-2,4,6,8-10,15H,3,5,7,11H2,(H,20,23)/t15-/m0/s1
InChIKeyIRGURPQSHXOZRC-HNNXBMFYSA-N
XLogP4.49
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.49
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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Related Compounds

N-(cyclopentylcarbamoyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7854277
N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8916342
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitrobenzoate
CID 2622405
N-(2-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 1121361
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 8674554
2-phenylsulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2707705
2-(5-nitro-2-oxo-1-pyridinyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7890107
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7415664
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 3382956
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1121359
N-cyclopropyl-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 3434453
N-(2-methoxyethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8018891

Frequently Asked Questions

What is the IUPAC name of 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The IUPAC name of 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 7854209) is 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.
What is the SMILES notation for 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The canonical SMILES for 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)N[C@H]1CCCc2ccccc21.
What is the InChIKey of 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The InChIKey is IRGURPQSHXOZRC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c23-18(20-15-7-3-5-12-4-1-2-6-14(12)15)11-26-19-21-16-9-8-13(22(24)25)10-17(16)27-19/h1-2,4,6,8-10,15H,3,5,7,11H2,(H,20,23)/t15-/m0/s1.
What are the key properties of 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 399.50 g/mol, XLogP of 4.49, 5 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-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 7854209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).