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

C17H15N3O3S2 — CID 1106017

IUPAC2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1
InChIInChI=1S/C17H15N3O3S2/c1-11(12-5-3-2-4-6-12)18-16(21)10-24-17-19-14-8-7-13(20(22)23)9-15(14)25-17/h2-9,11H,10H2,1H3,(H,18,21)/t11-/m0/s1
InChIKeyTXCXNYPITHPKSJ-NSHDSACASA-N
MW373.46 g/mol
LogP4.17
Rot. Bonds6

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

2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 1106017) has the molecular formula C17H15N3O3S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID1106017
Molecular FormulaC17H15N3O3S2
Molecular Weight373.46 g/mol
Exact Mass373.06
IUPAC Name2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1
InChIInChI=1S/C17H15N3O3S2/c1-11(12-5-3-2-4-6-12)18-16(21)10-24-17-19-14-8-7-13(20(22)23)9-15(14)25-17/h2-9,11H,10H2,1H3,(H,18,21)/t11-/m0/s1
InChIKeyTXCXNYPITHPKSJ-NSHDSACASA-N
XLogP4.17
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.17
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-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8916364
N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 2434623
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
N-(2-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 1121361
N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 2369811
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 98410308
ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate
CID 7854280
N-(2-methoxyethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8018891
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2433577
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1121359
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23819442

Frequently Asked Questions

What is the IUPAC name of 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide (CID 1106017) is 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide is C[C@H](NC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1.
What is the InChIKey of 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is TXCXNYPITHPKSJ-NSHDSACASA-N. The full InChI is InChI=1S/C17H15N3O3S2/c1-11(12-5-3-2-4-6-12)18-16(21)10-24-17-19-14-8-7-13(20(22)23)9-15(14)25-17/h2-9,11H,10H2,1H3,(H,18,21)/t11-/m0/s1.
What are the key properties of 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 373.46 g/mol, XLogP of 4.17, 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-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 1106017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).