N-[2-(1,3-benzothiazol-2-yl)propyl]-3-methyl-4-nitrobenzamide

C18H17N3O3S — CID 86858155

IUPACN-[2-(1,3-benzothiazol-2-yl)propyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(C)c2nc3ccccc3s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O3S/c1-11-9-13(7-8-15(11)21(23)24)17(22)19-10-12(2)18-20-14-5-3-4-6-16(14)25-18/h3-9,12H,10H2,1-2H3,(H,19,22)
InChIKeyWDVPFCDLVHEDKA-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.05
Rot. Bonds5

About N-[2-(1,3-benzothiazol-2-yl)propyl]-3-methyl-4-nitrobenzamide

N-[2-(1,3-benzothiazol-2-yl)propyl]-3-methyl-4-nitrobenzamide (PubChem CID 86858155) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)propyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)propyl]-3-methyl-4-nitrobenzamide
PubChem CID86858155
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)propyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(C)c2nc3ccccc3s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O3S/c1-11-9-13(7-8-15(11)21(23)24)17(22)19-10-12(2)18-20-14-5-3-4-6-16(14)25-18/h3-9,12H,10H2,1-2H3,(H,19,22)
InChIKeyWDVPFCDLVHEDKA-UHFFFAOYSA-N
XLogP4.05
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.05
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-[2-(1,3-benzothiazol-2-yl)propyl]-4-ethoxy-3-nitrobenzamide
CID 86858118
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 3935522
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
N-[2-(1,3-benzothiazol-2-yl)propyl]-6-chloropyridine-3-carboxamide
CID 86858161
3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
CID 120832355
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 86860597
4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 26778619
N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 97235757
N-[2-(1,3-benzothiazol-2-yl)propyl]-3-(tetrazol-1-yl)benzamide
CID 51127257
N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 97020028
N-[2-(1,3-benzothiazol-2-yl)propyl]-4-(imidazol-1-ylmethyl)benzamide
CID 86860575
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide
CID 86858216

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)propyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)propyl]-3-methyl-4-nitrobenzamide (CID 86858155) is N-[2-(1,3-benzothiazol-2-yl)propyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)propyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)propyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCC(C)c2nc3ccccc3s2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)propyl]-3-methyl-4-nitrobenzamide?
The InChIKey is WDVPFCDLVHEDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-11-9-13(7-8-15(11)21(23)24)17(22)19-10-12(2)18-20-14-5-3-4-6-16(14)25-18/h3-9,12H,10H2,1-2H3,(H,19,22).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)propyl]-3-methyl-4-nitrobenzamide?
N-[2-(1,3-benzothiazol-2-yl)propyl]-3-methyl-4-nitrobenzamide has a molecular weight of 355.42 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)propyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 86858155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).