(3R,4S)-3-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-3,4-diamine;dihydrochloride

C11H14Cl3N3OS — CID 122438810

IUPAC(3R,4S)-3-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-3,4-diamine;dihydrochloride
SMILESCl.Cl.N[C@@H]1COC[C@@H]1Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C11H12ClN3OS.2ClH/c12-6-1-2-8-10(3-6)17-11(14-8)15-9-5-16-4-7(9)13;;/h1-3,7,9H,4-5,13H2,(H,14,15);2*1H/t7-,9+;;/m1../s1
InChIKeyYXAOYAORODPVNQ-ZQEGQHLZSA-N
MW342.68 g/mol
LogP2.93
Rot. Bonds2

About (3R,4S)-3-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-3,4-diamine;dihydrochloride

(3R,4S)-3-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-3,4-diamine;dihydrochloride (PubChem CID 122438810) has the molecular formula C11H14Cl3N3OS and a molecular weight of 342.68 g/mol. Its IUPAC name is (3R,4S)-3-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-3,4-diamine;dihydrochloride.

Molecular Properties

Compound Name(3R,4S)-3-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-3,4-diamine;dihydrochloride
PubChem CID122438810
Molecular FormulaC11H14Cl3N3OS
Molecular Weight342.68 g/mol
Exact Mass340.99
IUPAC Name(3R,4S)-3-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-3,4-diamine;dihydrochloride
SMILESCl.Cl.N[C@@H]1COC[C@@H]1Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C11H12ClN3OS.2ClH/c12-6-1-2-8-10(3-6)17-11(14-8)15-9-5-16-4-7(9)13;;/h1-3,7,9H,4-5,13H2,(H,14,15);2*1H/t7-,9+;;/m1../s1
InChIKeyYXAOYAORODPVNQ-ZQEGQHLZSA-N
XLogP2.93
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.68
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-3-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-3,4-diamine;dihydrochloride with MolForge

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Related Compounds

3-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-3,4-diamine;dihydrochloride
CID 122438812
(1R,3S,4R)-3-amino-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]cyclopentan-1-ol
CID 122438770
6-chloro-N-cyclobutyl-1,3-benzothiazol-2-amine
CID 79525447
6-chloro-N-(3-ethyl-2-methylcyclopentyl)-1,3-benzothiazol-2-amine
CID 79525707
6-chloro-N-methyl-1,3-benzothiazol-2-amine
CID 10774358
6-chloro-N-(2-cyclopropylpropan-2-yl)-1,3-benzothiazol-2-amine
CID 114111762
N-(6-chloro-1,3-benzothiazol-2-yl)morpholin-4-amine
CID 83018453
6-chloro-N-(3-methylcyclohexyl)-1,3-benzothiazol-2-amine
CID 79528935
6-chloro-N-(4-chlorophenyl)-1,3-benzothiazol-2-amine
CID 5044430
3-amino-N-(6-chloro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 63041965
N-(6-chloro-1,3-benzothiazol-2-yl)cyclopropanesulfonamide
CID 108782575
6-chloro-N-(3-methyloxan-3-yl)-1,3-benzothiazol-2-amine
CID 114114194

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-3,4-diamine;dihydrochloride?
The IUPAC name of (3R,4S)-3-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-3,4-diamine;dihydrochloride (CID 122438810) is (3R,4S)-3-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-3,4-diamine;dihydrochloride.
What is the SMILES notation for (3R,4S)-3-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-3,4-diamine;dihydrochloride?
The canonical SMILES for (3R,4S)-3-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-3,4-diamine;dihydrochloride is Cl.Cl.N[C@@H]1COC[C@@H]1Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of (3R,4S)-3-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-3,4-diamine;dihydrochloride?
The InChIKey is YXAOYAORODPVNQ-ZQEGQHLZSA-N. The full InChI is InChI=1S/C11H12ClN3OS.2ClH/c12-6-1-2-8-10(3-6)17-11(14-8)15-9-5-16-4-7(9)13;;/h1-3,7,9H,4-5,13H2,(H,14,15);2*1H/t7-,9+;;/m1../s1.
What are the key properties of (3R,4S)-3-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-3,4-diamine;dihydrochloride?
(3R,4S)-3-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-3,4-diamine;dihydrochloride has a molecular weight of 342.68 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-3,4-diamine;dihydrochloride is sourced from PubChem (CID 122438810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).