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

C13H15N3O3S — CID 2313050

IUPACN-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)pentanamide
SMILESCCCCC(=O)/N=c1\sc2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C13H15N3O3S/c1-3-4-5-12(17)14-13-15(2)10-7-6-9(16(18)19)8-11(10)20-13/h6-8H,3-5H2,1-2H3/b14-13-
InChIKeyHUXQUZCNDJUWEA-YPKPFQOOSA-N
MW293.35 g/mol
LogP2.77
Rot. Bonds4

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

N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)pentanamide (PubChem CID 2313050) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)pentanamide.

Molecular Properties

Compound NameN-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)pentanamide
PubChem CID2313050
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC NameN-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)pentanamide
SMILESCCCCC(=O)/N=c1\sc2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C13H15N3O3S/c1-3-4-5-12(17)14-13-15(2)10-7-6-9(16(18)19)8-11(10)20-13/h6-8H,3-5H2,1-2H3/b14-13-
InChIKeyHUXQUZCNDJUWEA-YPKPFQOOSA-N
XLogP2.77
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)pentanamide?
The IUPAC name of N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)pentanamide (CID 2313050) is N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)pentanamide.
What is the SMILES notation for N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)pentanamide?
The canonical SMILES for N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)pentanamide is CCCCC(=O)/N=c1\sc2cc([N+](=O)[O-])ccc2n1C.
What is the InChIKey of N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)pentanamide?
The InChIKey is HUXQUZCNDJUWEA-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-3-4-5-12(17)14-13-15(2)10-7-6-9(16(18)19)8-11(10)20-13/h6-8H,3-5H2,1-2H3/b14-13-.
What are the key properties of N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)pentanamide?
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)pentanamide has a molecular weight of 293.35 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)pentanamide is sourced from PubChem (CID 2313050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).