3-[[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol

C14H19N3O2S — CID 106099606

IUPAC3-[[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol
SMILESCc1nc2cc(NCC3(O)CCOC3C)c(N)cc2s1
InChIInChI=1S/C14H19N3O2S/c1-8-14(18,3-4-19-8)7-16-11-6-12-13(5-10(11)15)20-9(2)17-12/h5-6,8,16,18H,3-4,7,15H2,1-2H3
InChIKeyNMEKNLFSYDYUNQ-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.14
Rot. Bonds3

About 3-[[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol

3-[[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol (PubChem CID 106099606) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol.

Molecular Properties

Compound Name3-[[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol
PubChem CID106099606
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name3-[[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol
SMILESCc1nc2cc(NCC3(O)CCOC3C)c(N)cc2s1
InChIInChI=1S/C14H19N3O2S/c1-8-14(18,3-4-19-8)7-16-11-6-12-13(5-10(11)15)20-9(2)17-12/h5-6,8,16,18H,3-4,7,15H2,1-2H3
InChIKeyNMEKNLFSYDYUNQ-UHFFFAOYSA-N
XLogP2.14
TPSA80.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol?
The IUPAC name of 3-[[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol (CID 106099606) is 3-[[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol.
What is the SMILES notation for 3-[[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol?
The canonical SMILES for 3-[[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol is Cc1nc2cc(NCC3(O)CCOC3C)c(N)cc2s1.
What is the InChIKey of 3-[[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol?
The InChIKey is NMEKNLFSYDYUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-8-14(18,3-4-19-8)7-16-11-6-12-13(5-10(11)15)20-9(2)17-12/h5-6,8,16,18H,3-4,7,15H2,1-2H3.
What are the key properties of 3-[[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol?
3-[[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol has a molecular weight of 293.39 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol is sourced from PubChem (CID 106099606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).