2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide

C16H13N3O4S — CID 9047280

IUPAC2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc2c(C)cccc2s1
InChIInChI=1S/C16H13N3O4S/c1-9-4-3-5-13-14(9)17-16(24-13)18-15(20)11-8-10(19(21)22)6-7-12(11)23-2/h3-8H,1-2H3,(H,17,18,20)
InChIKeyZFFUDJYFVKVINV-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.77
Rot. Bonds4

About 2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide

2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide (PubChem CID 9047280) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
PubChem CID9047280
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc2c(C)cccc2s1
InChIInChI=1S/C16H13N3O4S/c1-9-4-3-5-13-14(9)17-16(24-13)18-15(20)11-8-10(19(21)22)6-7-12(11)23-2/h3-8H,1-2H3,(H,17,18,20)
InChIKeyZFFUDJYFVKVINV-UHFFFAOYSA-N
XLogP3.77
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 7408940
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-5-nitrobenzamide
CID 9046618
2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850615
3-methoxy-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126566
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide
CID 55969851
2-methoxy-5-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29370129
2-methoxy-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 112795463
2-chloro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 7615222
2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 25476125
methyl 2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43952216
4-(2-methoxy-5-methylphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxobutanamide
CID 108796089
2-(4-methoxy-3-methylphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 16848036

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
The IUPAC name of 2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide (CID 9047280) is 2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
The canonical SMILES for 2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide is COc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc2c(C)cccc2s1.
What is the InChIKey of 2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
The InChIKey is ZFFUDJYFVKVINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-9-4-3-5-13-14(9)17-16(24-13)18-15(20)11-8-10(19(21)22)6-7-12(11)23-2/h3-8H,1-2H3,(H,17,18,20).
What are the key properties of 2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide has a molecular weight of 343.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 9047280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).