7-chloro-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine

C13H15ClN2S2 — CID 80724153

IUPAC7-chloro-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCC1(CNc2nc3cccc(Cl)c3s2)CCCS1
InChIInChI=1S/C13H15ClN2S2/c1-13(6-3-7-17-13)8-15-12-16-10-5-2-4-9(14)11(10)18-12/h2,4-5H,3,6-8H2,1H3,(H,15,16)
InChIKeyXGAWTIIJANMBAC-UHFFFAOYSA-N
MW298.86 g/mol
LogP4.65
Rot. Bonds3

About 7-chloro-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine

7-chloro-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 80724153) has the molecular formula C13H15ClN2S2 and a molecular weight of 298.86 g/mol. Its IUPAC name is 7-chloro-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name7-chloro-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine
PubChem CID80724153
Molecular FormulaC13H15ClN2S2
Molecular Weight298.86 g/mol
Exact Mass298.04
IUPAC Name7-chloro-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCC1(CNc2nc3cccc(Cl)c3s2)CCCS1
InChIInChI=1S/C13H15ClN2S2/c1-13(6-3-7-17-13)8-15-12-16-10-5-2-4-9(14)11(10)18-12/h2,4-5H,3,6-8H2,1H3,(H,15,16)
InChIKeyXGAWTIIJANMBAC-UHFFFAOYSA-N
XLogP4.65
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.86
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 7-chloro-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine (CID 80724153) is 7-chloro-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 7-chloro-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 7-chloro-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine is CC1(CNc2nc3cccc(Cl)c3s2)CCCS1.
What is the InChIKey of 7-chloro-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is XGAWTIIJANMBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S2/c1-13(6-3-7-17-13)8-15-12-16-10-5-2-4-9(14)11(10)18-12/h2,4-5H,3,6-8H2,1H3,(H,15,16).
What are the key properties of 7-chloro-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine?
7-chloro-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 298.86 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 80724153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).