5-chloro-N-(1,4-dioxan-2-ylmethyl)-1,3-benzothiazol-2-amine

C12H13ClN2O2S — CID 54908439

IUPAC5-chloro-N-(1,4-dioxan-2-ylmethyl)-1,3-benzothiazol-2-amine
SMILESClc1ccc2sc(NCC3COCCO3)nc2c1
InChIInChI=1S/C12H13ClN2O2S/c13-8-1-2-11-10(5-8)15-12(18-11)14-6-9-7-16-3-4-17-9/h1-2,5,9H,3-4,6-7H2,(H,14,15)
InChIKeyUNLNPZHERXRYAX-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.78
Rot. Bonds3

About 5-chloro-N-(1,4-dioxan-2-ylmethyl)-1,3-benzothiazol-2-amine

5-chloro-N-(1,4-dioxan-2-ylmethyl)-1,3-benzothiazol-2-amine (PubChem CID 54908439) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 5-chloro-N-(1,4-dioxan-2-ylmethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-chloro-N-(1,4-dioxan-2-ylmethyl)-1,3-benzothiazol-2-amine
PubChem CID54908439
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name5-chloro-N-(1,4-dioxan-2-ylmethyl)-1,3-benzothiazol-2-amine
SMILESClc1ccc2sc(NCC3COCCO3)nc2c1
InChIInChI=1S/C12H13ClN2O2S/c13-8-1-2-11-10(5-8)15-12(18-11)14-6-9-7-16-3-4-17-9/h1-2,5,9H,3-4,6-7H2,(H,14,15)
InChIKeyUNLNPZHERXRYAX-UHFFFAOYSA-N
XLogP2.78
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,4-dioxan-2-ylmethyl)-5-fluoro-1,3-benzothiazol-2-amine
CID 54908438
N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 61024765
5-chloro-N-[(4-methylmorpholin-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 79072334
6-chloro-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 43969130
5-chloro-N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 43371237
4-chloro-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazol-2-amine
CID 83152644
5-chloro-N-(2-cyclohexylethyl)-1,3-benzothiazol-2-amine
CID 63545700
N-[(4-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-2-amine
CID 54937658
2-[(5-chloro-1,3-benzothiazol-2-yl)amino]acetamide
CID 43306475
5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
CID 102906846
5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine
CID 63712462
5-chloro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 106375173

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1,4-dioxan-2-ylmethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 5-chloro-N-(1,4-dioxan-2-ylmethyl)-1,3-benzothiazol-2-amine (CID 54908439) is 5-chloro-N-(1,4-dioxan-2-ylmethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-chloro-N-(1,4-dioxan-2-ylmethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-chloro-N-(1,4-dioxan-2-ylmethyl)-1,3-benzothiazol-2-amine is Clc1ccc2sc(NCC3COCCO3)nc2c1.
What is the InChIKey of 5-chloro-N-(1,4-dioxan-2-ylmethyl)-1,3-benzothiazol-2-amine?
The InChIKey is UNLNPZHERXRYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c13-8-1-2-11-10(5-8)15-12(18-11)14-6-9-7-16-3-4-17-9/h1-2,5,9H,3-4,6-7H2,(H,14,15).
What are the key properties of 5-chloro-N-(1,4-dioxan-2-ylmethyl)-1,3-benzothiazol-2-amine?
5-chloro-N-(1,4-dioxan-2-ylmethyl)-1,3-benzothiazol-2-amine has a molecular weight of 284.77 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1,4-dioxan-2-ylmethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 54908439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).