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

C12H13FN2O2S — CID 54908438

IUPACN-(1,4-dioxan-2-ylmethyl)-5-fluoro-1,3-benzothiazol-2-amine
SMILESFc1ccc2sc(NCC3COCCO3)nc2c1
InChIInChI=1S/C12H13FN2O2S/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)
InChIKeyJWQGJCXPCBKNIV-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.26
Rot. Bonds3

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

N-(1,4-dioxan-2-ylmethyl)-5-fluoro-1,3-benzothiazol-2-amine (PubChem CID 54908438) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-5-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-5-fluoro-1,3-benzothiazol-2-amine
PubChem CID54908438
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-5-fluoro-1,3-benzothiazol-2-amine
SMILESFc1ccc2sc(NCC3COCCO3)nc2c1
InChIInChI=1S/C12H13FN2O2S/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)
InChIKeyJWQGJCXPCBKNIV-UHFFFAOYSA-N
XLogP2.26
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-(1,4-dioxan-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 54908439
N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 61024765
5-fluoro-N-(3-methyloxan-4-yl)-1,3-benzothiazol-2-amine
CID 114241173
5-fluoro-N-(thian-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 80613001
5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 114138547
5-fluoro-N-(2-methyloxolan-3-yl)-1,3-benzothiazol-2-amine
CID 82729076
5-chloro-N-[(4-methylmorpholin-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 79072334
6-fluoro-N-[2-(oxolan-3-yl)ethyl]-1,3-benzothiazol-2-amine
CID 114131519
4-chloro-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazol-2-amine
CID 83152644
5-fluoro-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 62057975
N-[(4-chlorophenyl)methyl]-5-fluoro-1,3-benzothiazol-2-amine
CID 43306392
N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448322

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-5-fluoro-1,3-benzothiazol-2-amine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-5-fluoro-1,3-benzothiazol-2-amine (CID 54908438) is N-(1,4-dioxan-2-ylmethyl)-5-fluoro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-5-fluoro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-5-fluoro-1,3-benzothiazol-2-amine is Fc1ccc2sc(NCC3COCCO3)nc2c1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-5-fluoro-1,3-benzothiazol-2-amine?
The InChIKey is JWQGJCXPCBKNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/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 N-(1,4-dioxan-2-ylmethyl)-5-fluoro-1,3-benzothiazol-2-amine?
N-(1,4-dioxan-2-ylmethyl)-5-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 268.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-5-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 54908438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).