(2R)-N-ethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide

C18H17N3O3S2 — CID 8916171

IUPAC(2R)-N-ethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide
SMILESCCN(C(=O)[C@@H](C)Sc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1
InChIInChI=1S/C18H17N3O3S2/c1-3-20(13-7-5-4-6-8-13)17(22)12(2)25-18-19-15-10-9-14(21(23)24)11-16(15)26-18/h4-12H,3H2,1-2H3/t12-/m1/s1
InChIKeyRJDYTMOVSRFMHV-GFCCVEGCSA-N
MW387.49 g/mol
LogP4.74
Rot. Bonds6

About (2R)-N-ethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide

(2R)-N-ethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide (PubChem CID 8916171) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is (2R)-N-ethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-ethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide
PubChem CID8916171
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name(2R)-N-ethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide
SMILESCCN(C(=O)[C@@H](C)Sc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1
InChIInChI=1S/C18H17N3O3S2/c1-3-20(13-7-5-4-6-8-13)17(22)12(2)25-18-19-15-10-9-14(21(23)24)11-16(15)26-18/h4-12H,3H2,1-2H3/t12-/m1/s1
InChIKeyRJDYTMOVSRFMHV-GFCCVEGCSA-N
XLogP4.74
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.74
H-Bond Donors ≤ 50
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

6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064
(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
CID 7854324
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
CID 7854325
(2S)-1-(4-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propan-1-one
CID 8916219
[(R)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate
CID 1416707
[(S)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate
CID 1416705
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7756907
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 1106017
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
(2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 7034648
N-ethyl-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide
CID 84602769
(2S)-N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
CID 7854281

Frequently Asked Questions

What is the IUPAC name of (2R)-N-ethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide?
The IUPAC name of (2R)-N-ethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide (CID 8916171) is (2R)-N-ethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for (2R)-N-ethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide?
The canonical SMILES for (2R)-N-ethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide is CCN(C(=O)[C@@H](C)Sc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1.
What is the InChIKey of (2R)-N-ethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide?
The InChIKey is RJDYTMOVSRFMHV-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-3-20(13-7-5-4-6-8-13)17(22)12(2)25-18-19-15-10-9-14(21(23)24)11-16(15)26-18/h4-12H,3H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-N-ethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide?
(2R)-N-ethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide has a molecular weight of 387.49 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-ethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 8916171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).