(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide

C20H21N3O3S2 — CID 7854325

IUPAC(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C20H21N3O3S2/c1-4-12(2)15-7-5-6-8-16(15)21-19(24)13(3)27-20-22-17-10-9-14(23(25)26)11-18(17)28-20/h5-13H,4H2,1-3H3,(H,21,24)/t12-,13+/m1/s1
InChIKeyVGVWFYNKZQNMHQ-OLZOCXBDSA-N
MW415.54 g/mol
LogP5.84
Rot. Bonds7

About (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide

(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide (PubChem CID 7854325) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
PubChem CID7854325
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C20H21N3O3S2/c1-4-12(2)15-7-5-6-8-16(15)21-19(24)13(3)27-20-22-17-10-9-14(23(25)26)11-18(17)28-20/h5-13H,4H2,1-3H3,(H,21,24)/t12-,13+/m1/s1
InChIKeyVGVWFYNKZQNMHQ-OLZOCXBDSA-N
XLogP5.84
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.84
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

(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
CID 7854324
(2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 7034648
(2S)-N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
CID 7854281
(2R)-N-ethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide
CID 8916171
6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 7499841
2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(2-butan-2-ylphenyl)propanamide
CID 46683524
(2S)-1-(4-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propan-1-one
CID 8916219
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 1106017
N-(2-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 1121361
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476706

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide (CID 7854325) is (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide is CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide?
The InChIKey is VGVWFYNKZQNMHQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-4-12(2)15-7-5-6-8-16(15)21-19(24)13(3)27-20-22-17-10-9-14(23(25)26)11-18(17)28-20/h5-13H,4H2,1-3H3,(H,21,24)/t12-,13+/m1/s1.
What are the key properties of (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide?
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide has a molecular weight of 415.54 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 7854325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).