1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate

C17H14N2O6S — CID 2705231

IUPAC1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCc2nc3ccccc3s2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H14N2O6S/c1-23-13-7-10(12(19(21)22)8-14(13)24-2)17(20)25-9-16-18-11-5-3-4-6-15(11)26-16/h3-8H,9H2,1-2H3
InChIKeySBIMUFBMPMORGH-UHFFFAOYSA-N
MW374.37 g/mol
LogP3.58
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate

1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 2705231) has the molecular formula C17H14N2O6S and a molecular weight of 374.37 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate
PubChem CID2705231
Molecular FormulaC17H14N2O6S
Molecular Weight374.37 g/mol
Exact Mass374.06
IUPAC Name1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCc2nc3ccccc3s2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H14N2O6S/c1-23-13-7-10(12(19(21)22)8-14(13)24-2)17(20)25-9-16-18-11-5-3-4-6-15(11)26-16/h3-8H,9H2,1-2H3
InChIKeySBIMUFBMPMORGH-UHFFFAOYSA-N
XLogP3.58
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methoxy-3-nitrobenzoate
CID 2587623
1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate
CID 2586860
1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257259
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 43961594
2-(1,3-benzothiazol-2-yl)ethyl 2-methyl-3-nitrobenzoate
CID 78822413
1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate
CID 60564577
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate
CID 2325189
pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 38123406
1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate
CID 7681010
1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate
CID 2611498

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate (CID 2705231) is 1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate is COc1cc(C(=O)OCc2nc3ccccc3s2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is SBIMUFBMPMORGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6S/c1-23-13-7-10(12(19(21)22)8-14(13)24-2)17(20)25-9-16-18-11-5-3-4-6-15(11)26-16/h3-8H,9H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate?
1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 374.37 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 2705231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).