1-(2-amino-1,3-benzothiazol-4-yl)-3-bromopropane-1,2-diol

C10H11BrN2O2S — CID 171860180

IUPAC1-(2-amino-1,3-benzothiazol-4-yl)-3-bromopropane-1,2-diol
SMILESNc1nc2c(C(O)C(O)CBr)cccc2s1
InChIInChI=1S/C10H11BrN2O2S/c11-4-6(14)9(15)5-2-1-3-7-8(5)13-10(12)16-7/h1-3,6,9,14-15H,4H2,(H2,12,13)
InChIKeyFIPQTXLSCXBSTB-UHFFFAOYSA-N
MW303.18 g/mol
LogP1.67
Rot. Bonds3

About 1-(2-amino-1,3-benzothiazol-4-yl)-3-bromopropane-1,2-diol

1-(2-amino-1,3-benzothiazol-4-yl)-3-bromopropane-1,2-diol (PubChem CID 171860180) has the molecular formula C10H11BrN2O2S and a molecular weight of 303.18 g/mol. Its IUPAC name is 1-(2-amino-1,3-benzothiazol-4-yl)-3-bromopropane-1,2-diol.

Molecular Properties

Compound Name1-(2-amino-1,3-benzothiazol-4-yl)-3-bromopropane-1,2-diol
PubChem CID171860180
Molecular FormulaC10H11BrN2O2S
Molecular Weight303.18 g/mol
Exact Mass301.97
IUPAC Name1-(2-amino-1,3-benzothiazol-4-yl)-3-bromopropane-1,2-diol
SMILESNc1nc2c(C(O)C(O)CBr)cccc2s1
InChIInChI=1S/C10H11BrN2O2S/c11-4-6(14)9(15)5-2-1-3-7-8(5)13-10(12)16-7/h1-3,6,9,14-15H,4H2,(H2,12,13)
InChIKeyFIPQTXLSCXBSTB-UHFFFAOYSA-N
XLogP1.67
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-1,3-benzothiazol-4-yl)-4-sulfanylbutane-1,2-diol
CID 171874290
1-(3-amino-2-nitrophenyl)-3-bromopropane-1,2-diol
CID 171860368
3-bromo-1-(2-propan-2-ylphenyl)propane-1,2-diol
CID 171859819
ethyl 2-amino-1,3-benzothiazole-4-carboxylate
CID 19894837
2-bromo-4-(difluoromethyl)-1,3-benzothiazole
CID 141261233
5-bromo-4-fluoro-1,3-benzothiazol-2-amine;ethane
CID 143917595
4-cyclopropyl-1,3-benzothiazol-2-amine
CID 54029954
4-(3-chloroprop-1-enyl)-1,3-benzothiazol-2-amine
CID 169477495
2-(2-amino-1,3-benzothiazol-4-yl)ethenone
CID 176536436
1-(4-amino-2,3-dimethylphenyl)-3-bromopropane-1,2-diol
CID 171860042
4-(2-amino-1,3-benzothiazol-4-yl)but-3-ynenitrile
CID 170474983
(2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentane-1,1-diol
CID 129273726

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1,3-benzothiazol-4-yl)-3-bromopropane-1,2-diol?
The IUPAC name of 1-(2-amino-1,3-benzothiazol-4-yl)-3-bromopropane-1,2-diol (CID 171860180) is 1-(2-amino-1,3-benzothiazol-4-yl)-3-bromopropane-1,2-diol.
What is the SMILES notation for 1-(2-amino-1,3-benzothiazol-4-yl)-3-bromopropane-1,2-diol?
The canonical SMILES for 1-(2-amino-1,3-benzothiazol-4-yl)-3-bromopropane-1,2-diol is Nc1nc2c(C(O)C(O)CBr)cccc2s1.
What is the InChIKey of 1-(2-amino-1,3-benzothiazol-4-yl)-3-bromopropane-1,2-diol?
The InChIKey is FIPQTXLSCXBSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2S/c11-4-6(14)9(15)5-2-1-3-7-8(5)13-10(12)16-7/h1-3,6,9,14-15H,4H2,(H2,12,13).
What are the key properties of 1-(2-amino-1,3-benzothiazol-4-yl)-3-bromopropane-1,2-diol?
1-(2-amino-1,3-benzothiazol-4-yl)-3-bromopropane-1,2-diol has a molecular weight of 303.18 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-1,3-benzothiazol-4-yl)-3-bromopropane-1,2-diol is sourced from PubChem (CID 171860180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).