N-[4-(1,3-benzothiazol-2-yl)-2-nitrophenyl]acetamide

C15H11N3O3S — CID 10543191

IUPACN-[4-(1,3-benzothiazol-2-yl)-2-nitrophenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O3S/c1-9(19)16-11-7-6-10(8-13(11)18(20)21)15-17-12-4-2-3-5-14(12)22-15/h2-8H,1H3,(H,16,19)
InChIKeyYXWYEJSMYBVQCT-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.83
Rot. Bonds3

About N-[4-(1,3-benzothiazol-2-yl)-2-nitrophenyl]acetamide

N-[4-(1,3-benzothiazol-2-yl)-2-nitrophenyl]acetamide (PubChem CID 10543191) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-2-nitrophenyl]acetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-2-nitrophenyl]acetamide
PubChem CID10543191
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-2-nitrophenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O3S/c1-9(19)16-11-7-6-10(8-13(11)18(20)21)15-17-12-4-2-3-5-14(12)22-15/h2-8H,1H3,(H,16,19)
InChIKeyYXWYEJSMYBVQCT-UHFFFAOYSA-N
XLogP3.83
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-2-nitrophenyl]acetamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-2-nitrophenyl]acetamide (CID 10543191) is N-[4-(1,3-benzothiazol-2-yl)-2-nitrophenyl]acetamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-2-nitrophenyl]acetamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-2-nitrophenyl]acetamide is CC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-2-nitrophenyl]acetamide?
The InChIKey is YXWYEJSMYBVQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c1-9(19)16-11-7-6-10(8-13(11)18(20)21)15-17-12-4-2-3-5-14(12)22-15/h2-8H,1H3,(H,16,19).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-2-nitrophenyl]acetamide?
N-[4-(1,3-benzothiazol-2-yl)-2-nitrophenyl]acetamide has a molecular weight of 313.34 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-2-nitrophenyl]acetamide is sourced from PubChem (CID 10543191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).