N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide

C17H15N3O4S — CID 2150968

IUPACN-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
SMILESCOc1ccc(C)c2s/c(=N\C(=O)c3ccccc3[N+](=O)[O-])n(C)c12
InChIInChI=1S/C17H15N3O4S/c1-10-8-9-13(24-3)14-15(10)25-17(19(14)2)18-16(21)11-6-4-5-7-12(11)20(22)23/h4-9H,1-3H3/b18-17-
InChIKeySIXXJZBNKQFMGO-ZCXUNETKSA-N
MW357.39 g/mol
LogP3.21
Rot. Bonds3

About N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide

N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide (PubChem CID 2150968) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
PubChem CID2150968
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC NameN-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
SMILESCOc1ccc(C)c2s/c(=N\C(=O)c3ccccc3[N+](=O)[O-])n(C)c12
InChIInChI=1S/C17H15N3O4S/c1-10-8-9-13(24-3)14-15(10)25-17(19(14)2)18-16(21)11-6-4-5-7-12(11)20(22)23/h4-9H,1-3H3/b18-17-
InChIKeySIXXJZBNKQFMGO-ZCXUNETKSA-N
XLogP3.21
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
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-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 41136943
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 2150976
4-fluoro-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2150824
2,6-dimethoxy-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7152680
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 2150973
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 7025671
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 2150950
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 40885472
3-bromo-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885153
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide
CID 40509793
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 7153333
N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 2151131

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The IUPAC name of N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide (CID 2150968) is N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide.
What is the SMILES notation for N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The canonical SMILES for N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide is COc1ccc(C)c2s/c(=N\C(=O)c3ccccc3[N+](=O)[O-])n(C)c12.
What is the InChIKey of N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The InChIKey is SIXXJZBNKQFMGO-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-10-8-9-13(24-3)14-15(10)25-17(19(14)2)18-16(21)11-6-4-5-7-12(11)20(22)23/h4-9H,1-3H3/b18-17-.
What are the key properties of N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide has a molecular weight of 357.39 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide is sourced from PubChem (CID 2150968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).