5-N-[2-(oxolan-3-yl)ethyl]-1,3-benzothiazole-4,5-diamine

C13H17N3OS — CID 114129613

IUPAC5-N-[2-(oxolan-3-yl)ethyl]-1,3-benzothiazole-4,5-diamine
SMILESNc1c(NCCC2CCOC2)ccc2scnc12
InChIInChI=1S/C13H17N3OS/c14-12-10(1-2-11-13(12)16-8-18-11)15-5-3-9-4-6-17-7-9/h1-2,8-9,15H,3-7,14H2
InChIKeyZKNCXVQIZDCOTN-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.72
Rot. Bonds4

About 5-N-[2-(oxolan-3-yl)ethyl]-1,3-benzothiazole-4,5-diamine

5-N-[2-(oxolan-3-yl)ethyl]-1,3-benzothiazole-4,5-diamine (PubChem CID 114129613) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 5-N-[2-(oxolan-3-yl)ethyl]-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-[2-(oxolan-3-yl)ethyl]-1,3-benzothiazole-4,5-diamine
PubChem CID114129613
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name5-N-[2-(oxolan-3-yl)ethyl]-1,3-benzothiazole-4,5-diamine
SMILESNc1c(NCCC2CCOC2)ccc2scnc12
InChIInChI=1S/C13H17N3OS/c14-12-10(1-2-11-13(12)16-8-18-11)15-5-3-9-4-6-17-7-9/h1-2,8-9,15H,3-7,14H2
InChIKeyZKNCXVQIZDCOTN-UHFFFAOYSA-N
XLogP2.72
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(oxolan-3-ylmethoxy)-1,3-benzothiazol-4-amine
CID 54976846
5-N-(5,5,5-trifluoropentyl)-1,3-benzothiazole-4,5-diamine
CID 115515505
5-N-[2-[ethyl(methyl)amino]ethyl]-1,3-benzothiazole-4,5-diamine
CID 55097949
5-N-methyl-5-N-(oxan-4-ylmethyl)-1,3-benzothiazole-4,5-diamine
CID 63725605
2-chloro-N-[2-(oxolan-3-yl)ethyl]thiophen-3-amine
CID 130643756
5-N-[(5-ethylthiophen-2-yl)methyl]-1,3-benzothiazole-4,5-diamine
CID 106007437
5-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazole-4,5-diamine
CID 114169082
3,5-difluoro-1-N-[2-(oxolan-3-yl)ethyl]benzene-1,2-diamine
CID 114129599
5-N-(2,2-dimethylcyclopentyl)-1,3-benzothiazole-4,5-diamine
CID 79861399
5-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-benzothiazole-4,5-diamine
CID 79352825
2-[(4-amino-1,3-benzothiazol-5-yl)amino]propane-1,3-diol
CID 65315305
5-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzothiazole-4,5-diamine
CID 43451270

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(oxolan-3-yl)ethyl]-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-[2-(oxolan-3-yl)ethyl]-1,3-benzothiazole-4,5-diamine (CID 114129613) is 5-N-[2-(oxolan-3-yl)ethyl]-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-[2-(oxolan-3-yl)ethyl]-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-[2-(oxolan-3-yl)ethyl]-1,3-benzothiazole-4,5-diamine is Nc1c(NCCC2CCOC2)ccc2scnc12.
What is the InChIKey of 5-N-[2-(oxolan-3-yl)ethyl]-1,3-benzothiazole-4,5-diamine?
The InChIKey is ZKNCXVQIZDCOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c14-12-10(1-2-11-13(12)16-8-18-11)15-5-3-9-4-6-17-7-9/h1-2,8-9,15H,3-7,14H2.
What are the key properties of 5-N-[2-(oxolan-3-yl)ethyl]-1,3-benzothiazole-4,5-diamine?
5-N-[2-(oxolan-3-yl)ethyl]-1,3-benzothiazole-4,5-diamine has a molecular weight of 263.37 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(oxolan-3-yl)ethyl]-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 114129613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).