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

C11H14N2O2S2 — CID 171874290

IUPAC1-(2-amino-1,3-benzothiazol-4-yl)-4-sulfanylbutane-1,2-diol
SMILESNc1nc2c(C(O)C(O)CCS)cccc2s1
InChIInChI=1S/C11H14N2O2S2/c12-11-13-9-6(2-1-3-8(9)17-11)10(15)7(14)4-5-16/h1-3,7,10,14-16H,4-5H2,(H2,12,13)
InChIKeyXAADPYNXMBYRIG-UHFFFAOYSA-N
MW270.38 g/mol
LogP1.59
Rot. Bonds4

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

1-(2-amino-1,3-benzothiazol-4-yl)-4-sulfanylbutane-1,2-diol (PubChem CID 171874290) has the molecular formula C11H14N2O2S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-(2-amino-1,3-benzothiazol-4-yl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(2-amino-1,3-benzothiazol-4-yl)-4-sulfanylbutane-1,2-diol
PubChem CID171874290
Molecular FormulaC11H14N2O2S2
Molecular Weight270.38 g/mol
Exact Mass270.05
IUPAC Name1-(2-amino-1,3-benzothiazol-4-yl)-4-sulfanylbutane-1,2-diol
SMILESNc1nc2c(C(O)C(O)CCS)cccc2s1
InChIInChI=1S/C11H14N2O2S2/c12-11-13-9-6(2-1-3-8(9)17-11)10(15)7(14)4-5-16/h1-3,7,10,14-16H,4-5H2,(H2,12,13)
InChIKeyXAADPYNXMBYRIG-UHFFFAOYSA-N
XLogP1.59
TPSA79.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-1,3-benzothiazol-4-yl)-3-bromopropane-1,2-diol
CID 171860180
1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873724
1-(1H-indol-7-yl)-4-sulfanylbutane-1,2-diol
CID 171874263
1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874044
1-(3-amino-4-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171873543
1-[2-(2-aminoethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874150
1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol
CID 171873895
1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874618
2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid
CID 171874401
(2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentane-1,1-diol
CID 129273726
1-(2-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873792
2-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonic acid
CID 171875231

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1,3-benzothiazol-4-yl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(2-amino-1,3-benzothiazol-4-yl)-4-sulfanylbutane-1,2-diol (CID 171874290) is 1-(2-amino-1,3-benzothiazol-4-yl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(2-amino-1,3-benzothiazol-4-yl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(2-amino-1,3-benzothiazol-4-yl)-4-sulfanylbutane-1,2-diol is Nc1nc2c(C(O)C(O)CCS)cccc2s1.
What is the InChIKey of 1-(2-amino-1,3-benzothiazol-4-yl)-4-sulfanylbutane-1,2-diol?
The InChIKey is XAADPYNXMBYRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S2/c12-11-13-9-6(2-1-3-8(9)17-11)10(15)7(14)4-5-16/h1-3,7,10,14-16H,4-5H2,(H2,12,13).
What are the key properties of 1-(2-amino-1,3-benzothiazol-4-yl)-4-sulfanylbutane-1,2-diol?
1-(2-amino-1,3-benzothiazol-4-yl)-4-sulfanylbutane-1,2-diol has a molecular weight of 270.38 g/mol, XLogP of 1.59, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-1,3-benzothiazol-4-yl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).