N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide

C13H15N3O3S — CID 5203687

IUPACN-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide
SMILESCCCC(=O)/N=c1\sc2cc([N+](=O)[O-])ccc2n1CC
InChIInChI=1S/C13H15N3O3S/c1-3-5-12(17)14-13-15(4-2)10-7-6-9(16(18)19)8-11(10)20-13/h6-8H,3-5H2,1-2H3/b14-13-
InChIKeyGPGCIEXWNIQVNR-YPKPFQOOSA-N
MW293.35 g/mol
LogP2.86
Rot. Bonds4

About N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide

N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 5203687) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound NameN-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide
PubChem CID5203687
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC NameN-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide
SMILESCCCC(=O)/N=c1\sc2cc([N+](=O)[O-])ccc2n1CC
InChIInChI=1S/C13H15N3O3S/c1-3-5-12(17)14-13-15(4-2)10-7-6-9(16(18)19)8-11(10)20-13/h6-8H,3-5H2,1-2H3/b14-13-
InChIKeyGPGCIEXWNIQVNR-YPKPFQOOSA-N
XLogP2.86
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 ≤ 52.86
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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Related Compounds

N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7540750
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 4584036
N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 16851798
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540732
2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4303387
5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4192619
2,5-dichloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 5142129
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 4161192
2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43985003
3-butoxy-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4170851
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-chloro-5-nitrobenzamide
CID 4124535
2-[2-[(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 5078556

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide?
The IUPAC name of N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide (CID 5203687) is N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide?
The canonical SMILES for N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide is CCCC(=O)/N=c1\sc2cc([N+](=O)[O-])ccc2n1CC.
What is the InChIKey of N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide?
The InChIKey is GPGCIEXWNIQVNR-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-3-5-12(17)14-13-15(4-2)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-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide?
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 293.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 5203687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).