(2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide

C13H15N3O3S — CID 940073

IUPAC(2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
SMILESCCC[C@H](C)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H15N3O3S/c1-3-4-8(2)12(17)15-13-14-10-6-5-9(16(18)19)7-11(10)20-13/h5-8H,3-4H2,1-2H3,(H,14,15,17)/t8-/m0/s1
InChIKeyGVPCLMUSBYPYDC-QMMMGPOBSA-N
MW293.35 g/mol
LogP3.58
Rot. Bonds5

About (2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide

(2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide (PubChem CID 940073) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is (2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
PubChem CID940073
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name(2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
SMILESCCC[C@H](C)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H15N3O3S/c1-3-4-8(2)12(17)15-13-14-10-6-5-9(16(18)19)7-11(10)20-13/h5-8H,3-4H2,1-2H3,(H,14,15,17)/t8-/m0/s1
InChIKeyGVPCLMUSBYPYDC-QMMMGPOBSA-N
XLogP3.58
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 3145091
(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpentanamide
CID 884256
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 58681279
2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 19171353
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
1-[(2S)-1-hydroxypropan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
CID 58681271
2-(4-chloro-3,5-dimethylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 2968089
(2S)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 681042
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327
1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 58681280

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide?
The IUPAC name of (2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide (CID 940073) is (2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide.
What is the SMILES notation for (2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide?
The canonical SMILES for (2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide is CCC[C@H](C)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of (2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide?
The InChIKey is GVPCLMUSBYPYDC-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-3-4-8(2)12(17)15-13-14-10-6-5-9(16(18)19)7-11(10)20-13/h5-8H,3-4H2,1-2H3,(H,14,15,17)/t8-/m0/s1.
What are the key properties of (2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide?
(2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide has a molecular weight of 293.35 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide is sourced from PubChem (CID 940073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).