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

C12H13ClN2OS — CID 62823828

IUPAC7-chloro-N-(oxolan-3-ylmethyl)-1,3-benzothiazol-2-amine
SMILESClc1cccc2nc(NCC3CCOC3)sc12
InChIInChI=1S/C12H13ClN2OS/c13-9-2-1-3-10-11(9)17-12(15-10)14-6-8-4-5-16-7-8/h1-3,8H,4-7H2,(H,14,15)
InChIKeyTWHBPZVSAZJLPS-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.40
Rot. Bonds3

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

7-chloro-N-(oxolan-3-ylmethyl)-1,3-benzothiazol-2-amine (PubChem CID 62823828) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 7-chloro-N-(oxolan-3-ylmethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name7-chloro-N-(oxolan-3-ylmethyl)-1,3-benzothiazol-2-amine
PubChem CID62823828
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name7-chloro-N-(oxolan-3-ylmethyl)-1,3-benzothiazol-2-amine
SMILESClc1cccc2nc(NCC3CCOC3)sc12
InChIInChI=1S/C12H13ClN2OS/c13-9-2-1-3-10-11(9)17-12(15-10)14-6-8-4-5-16-7-8/h1-3,8H,4-7H2,(H,14,15)
InChIKeyTWHBPZVSAZJLPS-UHFFFAOYSA-N
XLogP3.40
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 60857378
N-(oxan-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 47292416
2,6-dichloro-N-(oxan-3-ylmethyl)aniline
CID 65469527
6-N-(oxolan-3-ylmethyl)pyridine-2,6-diamine
CID 80646699
N-[(2,3-dichlorophenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 60920110
4-ethyl-N-(oxolan-3-ylmethyl)-1,3-thiazol-2-amine
CID 62963555
7-chloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 106375161
2,5-dichloro-N-(oxolan-3-ylmethyl)aniline
CID 43191026
6-chloro-2-N-(oxolan-3-ylmethyl)pyridine-2,3-diamine
CID 115474100
2-chloro-6-[(oxolan-3-ylmethylamino)methyl]phenol
CID 112554095
2-N-methyl-4-N-(oxolan-3-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 112750459
6-chloro-N-(oxolan-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674565

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(oxolan-3-ylmethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 7-chloro-N-(oxolan-3-ylmethyl)-1,3-benzothiazol-2-amine (CID 62823828) is 7-chloro-N-(oxolan-3-ylmethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 7-chloro-N-(oxolan-3-ylmethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 7-chloro-N-(oxolan-3-ylmethyl)-1,3-benzothiazol-2-amine is Clc1cccc2nc(NCC3CCOC3)sc12.
What is the InChIKey of 7-chloro-N-(oxolan-3-ylmethyl)-1,3-benzothiazol-2-amine?
The InChIKey is TWHBPZVSAZJLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c13-9-2-1-3-10-11(9)17-12(15-10)14-6-8-4-5-16-7-8/h1-3,8H,4-7H2,(H,14,15).
What are the key properties of 7-chloro-N-(oxolan-3-ylmethyl)-1,3-benzothiazol-2-amine?
7-chloro-N-(oxolan-3-ylmethyl)-1,3-benzothiazol-2-amine has a molecular weight of 268.77 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(oxolan-3-ylmethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 62823828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).