2-(1,3-benzothiazol-2-yl)ethyl 2-methyl-3-nitrobenzoate

C17H14N2O4S — CID 78822413

IUPAC2-(1,3-benzothiazol-2-yl)ethyl 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCCc2nc3ccccc3s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O4S/c1-11-12(5-4-7-14(11)19(21)22)17(20)23-10-9-16-18-13-6-2-3-8-15(13)24-16/h2-8H,9-10H2,1H3
InChIKeyZYFFZZNENCRZQH-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.91
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)ethyl 2-methyl-3-nitrobenzoate

2-(1,3-benzothiazol-2-yl)ethyl 2-methyl-3-nitrobenzoate (PubChem CID 78822413) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)ethyl 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)ethyl 2-methyl-3-nitrobenzoate
PubChem CID78822413
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name2-(1,3-benzothiazol-2-yl)ethyl 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCCc2nc3ccccc3s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O4S/c1-11-12(5-4-7-14(11)19(21)22)17(20)23-10-9-16-18-13-6-2-3-8-15(13)24-16/h2-8H,9-10H2,1H3
InChIKeyZYFFZZNENCRZQH-UHFFFAOYSA-N
XLogP3.91
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.91
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

1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate
CID 2705231
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 4796064
N-(1,3-benzothiazol-2-ylmethyl)-2-nitrobenzamide
CID 18110615
2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate
CID 2564217
prop-2-enyl 2-methyl-3-nitrobenzoate
CID 54493532
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate
CID 2564560
1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate
CID 2587623
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2680087
[2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564337
(2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 1263208
[2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382347

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)ethyl 2-methyl-3-nitrobenzoate?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)ethyl 2-methyl-3-nitrobenzoate (CID 78822413) is 2-(1,3-benzothiazol-2-yl)ethyl 2-methyl-3-nitrobenzoate.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)ethyl 2-methyl-3-nitrobenzoate?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)ethyl 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCCc2nc3ccccc3s2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)ethyl 2-methyl-3-nitrobenzoate?
The InChIKey is ZYFFZZNENCRZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-11-12(5-4-7-14(11)19(21)22)17(20)23-10-9-16-18-13-6-2-3-8-15(13)24-16/h2-8H,9-10H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)ethyl 2-methyl-3-nitrobenzoate?
2-(1,3-benzothiazol-2-yl)ethyl 2-methyl-3-nitrobenzoate has a molecular weight of 342.38 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)ethyl 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 78822413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).