N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide

C12H13N3O3S — CID 16850497

IUPACN-(5-nitro-1,3-benzothiazol-2-yl)pentanamide
SMILESCCCCC(=O)Nc1nc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C12H13N3O3S/c1-2-3-4-11(16)14-12-13-9-7-8(15(17)18)5-6-10(9)19-12/h5-7H,2-4H2,1H3,(H,13,14,16)
InChIKeyGOOXIOOUHBPXQK-UHFFFAOYSA-N
MW279.32 g/mol
LogP3.33
Rot. Bonds5

About N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide

N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide (PubChem CID 16850497) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide.

Molecular Properties

Compound NameN-(5-nitro-1,3-benzothiazol-2-yl)pentanamide
PubChem CID16850497
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC NameN-(5-nitro-1,3-benzothiazol-2-yl)pentanamide
SMILESCCCCC(=O)Nc1nc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C12H13N3O3S/c1-2-3-4-11(16)14-12-13-9-7-8(15(17)18)5-6-10(9)19-12/h5-7H,2-4H2,1H3,(H,13,14,16)
InChIKeyGOOXIOOUHBPXQK-UHFFFAOYSA-N
XLogP3.33
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 53.33
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'}

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Related Compounds

N-[(5-nitro-1,3-benzothiazol-2-yl)carbamothioyl]butanamide
CID 46192850
N-(6-nitro-1,3-benzothiazol-2-yl)-4-(pentanoylamino)benzamide
CID 2955168
2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
CID 16850583
N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 16850487
ethyl 2-[(5-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetate
CID 139222058
5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 107908064
2-naphthalen-1-yl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
CID 16850510
N-(5-nitro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 16850485
2-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
CID 16850541
4-[4-(2-methylbutan-2-yl)phenoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
CID 2072077
methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3147213
4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850442

Frequently Asked Questions

What is the IUPAC name of N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide?
The IUPAC name of N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide (CID 16850497) is N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide.
What is the SMILES notation for N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide?
The canonical SMILES for N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide is CCCCC(=O)Nc1nc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide?
The InChIKey is GOOXIOOUHBPXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-2-3-4-11(16)14-12-13-9-7-8(15(17)18)5-6-10(9)19-12/h5-7H,2-4H2,1H3,(H,13,14,16).
What are the key properties of N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide?
N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide has a molecular weight of 279.32 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide is sourced from PubChem (CID 16850497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).