7-chloro-4-methoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine

C13H15ClN2O2S — CID 43969135

IUPAC7-chloro-4-methoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
SMILESCOc1ccc(Cl)c2sc(NCC3CCCO3)nc12
InChIInChI=1S/C13H15ClN2O2S/c1-17-10-5-4-9(14)12-11(10)16-13(19-12)15-7-8-3-2-6-18-8/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyGZZGAKLJXTZZHB-UHFFFAOYSA-N
MW298.79 g/mol
LogP3.55
Rot. Bonds4

About 7-chloro-4-methoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine

7-chloro-4-methoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine (PubChem CID 43969135) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.79 g/mol. Its IUPAC name is 7-chloro-4-methoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name7-chloro-4-methoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
PubChem CID43969135
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.79 g/mol
Exact Mass298.05
IUPAC Name7-chloro-4-methoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
SMILESCOc1ccc(Cl)c2sc(NCC3CCCO3)nc12
InChIInChI=1S/C13H15ClN2O2S/c1-17-10-5-4-9(14)12-11(10)16-13(19-12)15-7-8-3-2-6-18-8/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyGZZGAKLJXTZZHB-UHFFFAOYSA-N
XLogP3.55
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-chloro-4-methoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-methoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 7-chloro-4-methoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine (CID 43969135) is 7-chloro-4-methoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 7-chloro-4-methoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 7-chloro-4-methoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine is COc1ccc(Cl)c2sc(NCC3CCCO3)nc12.
What is the InChIKey of 7-chloro-4-methoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine?
The InChIKey is GZZGAKLJXTZZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-17-10-5-4-9(14)12-11(10)16-13(19-12)15-7-8-3-2-6-18-8/h4-5,8H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of 7-chloro-4-methoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine?
7-chloro-4-methoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine has a molecular weight of 298.79 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-methoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 43969135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).