2-[cyclopropyl-(4-nitro-1,3-benzothiazol-5-yl)amino]ethanol

C12H13N3O3S — CID 61146680

IUPAC2-[cyclopropyl-(4-nitro-1,3-benzothiazol-5-yl)amino]ethanol
SMILESO=[N+]([O-])c1c(N(CCO)C2CC2)ccc2scnc12
InChIInChI=1S/C12H13N3O3S/c16-6-5-14(8-1-2-8)9-3-4-10-11(13-7-19-10)12(9)15(17)18/h3-4,7-8,16H,1-2,5-6H2
InChIKeyBSLAACZJYKROIF-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.17
Rot. Bonds5

About 2-[cyclopropyl-(4-nitro-1,3-benzothiazol-5-yl)amino]ethanol

2-[cyclopropyl-(4-nitro-1,3-benzothiazol-5-yl)amino]ethanol (PubChem CID 61146680) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[cyclopropyl-(4-nitro-1,3-benzothiazol-5-yl)amino]ethanol.

Molecular Properties

Compound Name2-[cyclopropyl-(4-nitro-1,3-benzothiazol-5-yl)amino]ethanol
PubChem CID61146680
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2-[cyclopropyl-(4-nitro-1,3-benzothiazol-5-yl)amino]ethanol
SMILESO=[N+]([O-])c1c(N(CCO)C2CC2)ccc2scnc12
InChIInChI=1S/C12H13N3O3S/c16-6-5-14(8-1-2-8)9-3-4-10-11(13-7-19-10)12(9)15(17)18/h3-4,7-8,16H,1-2,5-6H2
InChIKeyBSLAACZJYKROIF-UHFFFAOYSA-N
XLogP2.17
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-(4-nitro-1,3-benzothiazol-5-yl)amino]ethanol?
The IUPAC name of 2-[cyclopropyl-(4-nitro-1,3-benzothiazol-5-yl)amino]ethanol (CID 61146680) is 2-[cyclopropyl-(4-nitro-1,3-benzothiazol-5-yl)amino]ethanol.
What is the SMILES notation for 2-[cyclopropyl-(4-nitro-1,3-benzothiazol-5-yl)amino]ethanol?
The canonical SMILES for 2-[cyclopropyl-(4-nitro-1,3-benzothiazol-5-yl)amino]ethanol is O=[N+]([O-])c1c(N(CCO)C2CC2)ccc2scnc12.
What is the InChIKey of 2-[cyclopropyl-(4-nitro-1,3-benzothiazol-5-yl)amino]ethanol?
The InChIKey is BSLAACZJYKROIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c16-6-5-14(8-1-2-8)9-3-4-10-11(13-7-19-10)12(9)15(17)18/h3-4,7-8,16H,1-2,5-6H2.
What are the key properties of 2-[cyclopropyl-(4-nitro-1,3-benzothiazol-5-yl)amino]ethanol?
2-[cyclopropyl-(4-nitro-1,3-benzothiazol-5-yl)amino]ethanol has a molecular weight of 279.32 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-(4-nitro-1,3-benzothiazol-5-yl)amino]ethanol is sourced from PubChem (CID 61146680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).