1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate

C16H12N2O5S — CID 2587623

IUPAC1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCc2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O5S/c1-22-13-7-6-10(8-12(13)18(20)21)16(19)23-9-15-17-11-4-2-3-5-14(11)24-15/h2-8H,9H2,1H3
InChIKeyVSROXFLPDHTPMY-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.57
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate

1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate (PubChem CID 2587623) has the molecular formula C16H12N2O5S and a molecular weight of 344.35 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate
PubChem CID2587623
Molecular FormulaC16H12N2O5S
Molecular Weight344.35 g/mol
Exact Mass344.05
IUPAC Name1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCc2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O5S/c1-22-13-7-6-10(8-12(13)18(20)21)16(19)23-9-15-17-11-4-2-3-5-14(11)24-15/h2-8H,9H2,1H3
InChIKeyVSROXFLPDHTPMY-UHFFFAOYSA-N
XLogP3.57
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
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

1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257259
1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate
CID 2705231
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972
1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate
CID 3269746
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate
CID 7681010
(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7381990
2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-benzothiazole
CID 8560374
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-methoxy-3-nitrobenzoate
CID 16961576
1,3-benzothiazol-2-ylmethyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654293
N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 4787357
1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate
CID 2586860

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate (CID 2587623) is 1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OCc2nc3ccccc3s2)cc1[N+](=O)[O-].
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate?
The InChIKey is VSROXFLPDHTPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5S/c1-22-13-7-6-10(8-12(13)18(20)21)16(19)23-9-15-17-11-4-2-3-5-14(11)24-15/h2-8H,9H2,1H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate?
1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate has a molecular weight of 344.35 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 2587623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).