(2-amino-1,3-benzothiazol-6-yl)methanol;nitro benzoate

C15H13N3O5S — CID 174743674

IUPAC(2-amino-1,3-benzothiazol-6-yl)methanol;nitro benzoate
SMILESNc1nc2ccc(CO)cc2s1.O=C(O[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C8H8N2OS.C7H5NO4/c9-8-10-6-2-1-5(4-11)3-7(6)12-8;9-7(12-8(10)11)6-4-2-1-3-5-6/h1-3,11H,4H2,(H2,9,10);1-5H
InChIKeyACABVZJFYWRNDO-UHFFFAOYSA-N
MW347.35 g/mol
LogP2.41
Rot. Bonds3

About (2-amino-1,3-benzothiazol-6-yl)methanol;nitro benzoate

(2-amino-1,3-benzothiazol-6-yl)methanol;nitro benzoate (PubChem CID 174743674) has the molecular formula C15H13N3O5S and a molecular weight of 347.35 g/mol. Its IUPAC name is (2-amino-1,3-benzothiazol-6-yl)methanol;nitro benzoate.

Molecular Properties

Compound Name(2-amino-1,3-benzothiazol-6-yl)methanol;nitro benzoate
PubChem CID174743674
Molecular FormulaC15H13N3O5S
Molecular Weight347.35 g/mol
Exact Mass347.06
IUPAC Name(2-amino-1,3-benzothiazol-6-yl)methanol;nitro benzoate
SMILESNc1nc2ccc(CO)cc2s1.O=C(O[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C8H8N2OS.C7H5NO4/c9-8-10-6-2-1-5(4-11)3-7(6)12-8;9-7(12-8(10)11)6-4-2-1-3-5-6/h1-3,11H,4H2,(H2,9,10);1-5H
InChIKeyACABVZJFYWRNDO-UHFFFAOYSA-N
XLogP2.41
TPSA128.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-benzothiazol-6-yl)methanol;nitro benzoate?
The IUPAC name of (2-amino-1,3-benzothiazol-6-yl)methanol;nitro benzoate (CID 174743674) is (2-amino-1,3-benzothiazol-6-yl)methanol;nitro benzoate.
What is the SMILES notation for (2-amino-1,3-benzothiazol-6-yl)methanol;nitro benzoate?
The canonical SMILES for (2-amino-1,3-benzothiazol-6-yl)methanol;nitro benzoate is Nc1nc2ccc(CO)cc2s1.O=C(O[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2-amino-1,3-benzothiazol-6-yl)methanol;nitro benzoate?
The InChIKey is ACABVZJFYWRNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS.C7H5NO4/c9-8-10-6-2-1-5(4-11)3-7(6)12-8;9-7(12-8(10)11)6-4-2-1-3-5-6/h1-3,11H,4H2,(H2,9,10);1-5H.
What are the key properties of (2-amino-1,3-benzothiazol-6-yl)methanol;nitro benzoate?
(2-amino-1,3-benzothiazol-6-yl)methanol;nitro benzoate has a molecular weight of 347.35 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-benzothiazol-6-yl)methanol;nitro benzoate is sourced from PubChem (CID 174743674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).