2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide

C16H13N3O5S — CID 16850615

IUPAC2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc(OC)c(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)c1
InChIInChI=1S/C16H13N3O5S/c1-23-10-4-5-13(24-2)11(8-10)15(20)18-16-17-12-7-9(19(21)22)3-6-14(12)25-16/h3-8H,1-2H3,(H,17,18,20)
InChIKeyOMOHFSKFERQDJU-UHFFFAOYSA-N
MW359.36 g/mol
LogP3.47
Rot. Bonds5

About 2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide

2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 16850615) has the molecular formula C16H13N3O5S and a molecular weight of 359.36 g/mol. Its IUPAC name is 2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
PubChem CID16850615
Molecular FormulaC16H13N3O5S
Molecular Weight359.36 g/mol
Exact Mass359.06
IUPAC Name2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc(OC)c(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)c1
InChIInChI=1S/C16H13N3O5S/c1-23-10-4-5-13(24-2)11(8-10)15(20)18-16-17-12-7-9(19(21)22)3-6-14(12)25-16/h3-8H,1-2H3,(H,17,18,20)
InChIKeyOMOHFSKFERQDJU-UHFFFAOYSA-N
XLogP3.47
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
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

4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850442
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-5-nitrobenzamide
CID 9046618
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 3827243
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide
CID 55969851
methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3147213
4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 3364584
2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 9047280
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 17177149
2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850432
5-bromo-2-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 1341416
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethoxybenzamide
CID 16848795

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide (CID 16850615) is 2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide is COc1ccc(OC)c(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)c1.
What is the InChIKey of 2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is OMOHFSKFERQDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5S/c1-23-10-4-5-13(24-2)11(8-10)15(20)18-16-17-12-7-9(19(21)22)3-6-14(12)25-16/h3-8H,1-2H3,(H,17,18,20).
What are the key properties of 2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide?
2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 359.36 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 16850615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).