N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide

C17H14N4O5S — CID 55969851

IUPACN-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2nc(NC(C)=O)sc2c1
InChIInChI=1S/C17H14N4O5S/c1-9(22)18-17-20-13-5-3-10(7-15(13)27-17)19-16(23)12-8-11(21(24)25)4-6-14(12)26-2/h3-8H,1-2H3,(H,19,23)(H,18,20,22)
InChIKeyYUFFBBHPTPEGBG-UHFFFAOYSA-N
MW386.39 g/mol
LogP3.42
Rot. Bonds5

About N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide

N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide (PubChem CID 55969851) has the molecular formula C17H14N4O5S and a molecular weight of 386.39 g/mol. Its IUPAC name is N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide
PubChem CID55969851
Molecular FormulaC17H14N4O5S
Molecular Weight386.39 g/mol
Exact Mass386.07
IUPAC NameN-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2nc(NC(C)=O)sc2c1
InChIInChI=1S/C17H14N4O5S/c1-9(22)18-17-20-13-5-3-10(7-15(13)27-17)19-16(23)12-8-11(21(24)25)4-6-14(12)26-2/h3-8H,1-2H3,(H,19,23)(H,18,20,22)
InChIKeyYUFFBBHPTPEGBG-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-chloro-1,3-benzothiazol-2-yl)-2-methoxy-5-nitrobenzamide
CID 9046618
4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 3364584
N-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 5239584
2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850615
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55513732
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide
CID 1092938
N-(2-acetamido-1,3-benzothiazol-6-yl)-3,4,5-trimethoxybenzamide
CID 1120822
N-(2-acetamido-1,3-benzothiazol-6-yl)-1-methyl-4-nitropyrazole-3-carboxamide
CID 5068246
N-(6-acetamido-1,3-benzothiazol-2-yl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 167809163
2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 9047280
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 4622508
N-(4-fluoro-3-nitrophenyl)-2-methoxy-5-nitrobenzamide
CID 60606316

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide?
The IUPAC name of N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide (CID 55969851) is N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide.
What is the SMILES notation for N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide?
The canonical SMILES for N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide is COc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2nc(NC(C)=O)sc2c1.
What is the InChIKey of N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide?
The InChIKey is YUFFBBHPTPEGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5S/c1-9(22)18-17-20-13-5-3-10(7-15(13)27-17)19-16(23)12-8-11(21(24)25)4-6-14(12)26-2/h3-8H,1-2H3,(H,19,23)(H,18,20,22).
What are the key properties of N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide?
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-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-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide is sourced from PubChem (CID 55969851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).