(2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide

C19H19N3O3S2 — CID 7034648

IUPAC(2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)[C@@H](C)Sc2nc3ccc([N+](=O)[O-])cc3s2)c(C)c1
InChIInChI=1S/C19H19N3O3S2/c1-10-7-11(2)17(12(3)8-10)21-18(23)13(4)26-19-20-15-6-5-14(22(24)25)9-16(15)27-19/h5-9,13H,1-4H3,(H,21,23)/t13-/m1/s1
InChIKeyFDCLJFZIYUGVJL-CYBMUJFWSA-N
MW401.51 g/mol
LogP5.25
Rot. Bonds5

About (2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide

(2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide (PubChem CID 7034648) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
PubChem CID7034648
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Name(2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)[C@@H](C)Sc2nc3ccc([N+](=O)[O-])cc3s2)c(C)c1
InChIInChI=1S/C19H19N3O3S2/c1-10-7-11(2)17(12(3)8-10)21-18(23)13(4)26-19-20-15-6-5-14(22(24)25)9-16(15)27-19/h5-9,13H,1-4H3,(H,21,23)/t13-/m1/s1
InChIKeyFDCLJFZIYUGVJL-CYBMUJFWSA-N
XLogP5.25
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.25
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

4-nitro-N-[2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 40950994
(2S)-N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
CID 7854281
(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
6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064
2-chloro-N-[2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 5031913
(2S)-1-(4-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propan-1-one
CID 8916219
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 41093129
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 41093130
(2R)-N-ethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide
CID 8916171
[(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
The IUPAC name of (2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide (CID 7034648) is (2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
The canonical SMILES for (2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide is Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nc3ccc([N+](=O)[O-])cc3s2)c(C)c1.
What is the InChIKey of (2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
The InChIKey is FDCLJFZIYUGVJL-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-10-7-11(2)17(12(3)8-10)21-18(23)13(4)26-19-20-15-6-5-14(22(24)25)9-16(15)27-19/h5-9,13H,1-4H3,(H,21,23)/t13-/m1/s1.
What are the key properties of (2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
(2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 401.51 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 7034648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).