N-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide

C17H14N4O5S — CID 5239584

IUPACN-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2nc3ccc(NC(C)=O)cc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O5S/c1-9(22)18-11-4-5-12-15(8-11)27-17(19-12)20-16(23)10-3-6-14(26-2)13(7-10)21(24)25/h3-8H,1-2H3,(H,18,22)(H,19,20,23)
InChIKeyJLZLPEINVGJEAW-UHFFFAOYSA-N
MW386.39 g/mol
LogP3.42
Rot. Bonds5

About N-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide

N-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide (PubChem CID 5239584) has the molecular formula C17H14N4O5S and a molecular weight of 386.39 g/mol. Its IUPAC name is N-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide
PubChem CID5239584
Molecular FormulaC17H14N4O5S
Molecular Weight386.39 g/mol
Exact Mass386.07
IUPAC NameN-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2nc3ccc(NC(C)=O)cc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O5S/c1-9(22)18-11-4-5-12-15(8-11)27-17(19-12)20-16(23)10-3-6-14(26-2)13(7-10)21(24)25/h3-8H,1-2H3,(H,18,22)(H,19,20,23)
InChIKeyJLZLPEINVGJEAW-UHFFFAOYSA-N
XLogP3.42
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 3290714
N-[2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 17273906
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56572354
N-(6-acetamido-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 952086
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55513732
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide
CID 55969851
N-(2-acetamido-1,3-benzothiazol-6-yl)-3-methoxy-4-propan-2-yloxybenzamide
CID 55768753
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 4622508
N-(2-acetamido-1,3-benzothiazol-6-yl)-3,4,5-trimethoxybenzamide
CID 1120822
4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 40614068
N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide
CID 9391634
3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 5213672

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide (CID 5239584) is N-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2nc3ccc(NC(C)=O)cc3s2)cc1[N+](=O)[O-].
What is the InChIKey of N-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide?
The InChIKey is JLZLPEINVGJEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5S/c1-9(22)18-11-4-5-12-15(8-11)27-17(19-12)20-16(23)10-3-6-14(26-2)13(7-10)21(24)25/h3-8H,1-2H3,(H,18,22)(H,19,20,23).
What are the key properties of N-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide?
N-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide has a molecular weight of 386.39 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 5239584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).