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

C17H12N4O3S2 — CID 7854281

IUPAC(2S)-N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C17H12N4O3S2/c1-10(16(22)19-12-4-2-3-11(7-12)9-18)25-17-20-14-6-5-13(21(23)24)8-15(14)26-17/h2-8,10H,1H3,(H,19,22)/t10-/m0/s1
InChIKeyJYDVCRGUJCFCFZ-JTQLQIEISA-N
MW384.44 g/mol
LogP4.20
Rot. Bonds5

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

(2S)-N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide (PubChem CID 7854281) has the molecular formula C17H12N4O3S2 and a molecular weight of 384.44 g/mol. Its IUPAC name is (2S)-N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
PubChem CID7854281
Molecular FormulaC17H12N4O3S2
Molecular Weight384.44 g/mol
Exact Mass384.04
IUPAC Name(2S)-N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C17H12N4O3S2/c1-10(16(22)19-12-4-2-3-11(7-12)9-18)25-17-20-14-6-5-13(21(23)24)8-15(14)26-17/h2-8,10H,1H3,(H,19,22)/t10-/m0/s1
InChIKeyJYDVCRGUJCFCFZ-JTQLQIEISA-N
XLogP4.20
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7854368
(2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 7034648
(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
6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064
4-nitro-N-[2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 40950994
N-(3-nitrophenyl)-2-[[6-(propanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanamide
CID 2951620
(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 2661390
(2R)-N-ethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide
CID 8916171
(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7795830
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7795829

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide (CID 7854281) is (2S)-N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide is C[C@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of (2S)-N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide?
The InChIKey is JYDVCRGUJCFCFZ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H12N4O3S2/c1-10(16(22)19-12-4-2-3-11(7-12)9-18)25-17-20-14-6-5-13(21(23)24)8-15(14)26-17/h2-8,10H,1H3,(H,19,22)/t10-/m0/s1.
What are the key properties of (2S)-N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide?
(2S)-N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide has a molecular weight of 384.44 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 7854281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).