6-[(2-chloro-6-fluorophenyl)methoxy]-1,3-benzothiazol-2-amine

C28H20Cl2F2N4O2S2 — CID 162117514

IUPAC6-[(2-chloro-6-fluorophenyl)methoxy]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(OCc3c(F)cccc3Cl)cc2s1.Nc1nc2ccc(OCc3c(F)cccc3Cl)cc2s1
InChIInChI=1S/2C14H10ClFN2OS/c2*15-10-2-1-3-11(16)9(10)7-19-8-4-5-12-13(6-8)20-14(17)18-12/h2*1-6H,7H2,(H2,17,18)
InChIKeyZGYRQXIIOHGMFA-UHFFFAOYSA-N
MW617.53 g/mol
LogP8.50
Rot. Bonds6

About 6-[(2-chloro-6-fluorophenyl)methoxy]-1,3-benzothiazol-2-amine

6-[(2-chloro-6-fluorophenyl)methoxy]-1,3-benzothiazol-2-amine (PubChem CID 162117514) has the molecular formula C28H20Cl2F2N4O2S2 and a molecular weight of 617.53 g/mol. Its IUPAC name is 6-[(2-chloro-6-fluorophenyl)methoxy]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[(2-chloro-6-fluorophenyl)methoxy]-1,3-benzothiazol-2-amine
PubChem CID162117514
Molecular FormulaC28H20Cl2F2N4O2S2
Molecular Weight617.53 g/mol
Exact Mass616.04
IUPAC Name6-[(2-chloro-6-fluorophenyl)methoxy]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(OCc3c(F)cccc3Cl)cc2s1.Nc1nc2ccc(OCc3c(F)cccc3Cl)cc2s1
InChIInChI=1S/2C14H10ClFN2OS/c2*15-10-2-1-3-11(16)9(10)7-19-8-4-5-12-13(6-8)20-14(17)18-12/h2*1-6H,7H2,(H2,17,18)
InChIKeyZGYRQXIIOHGMFA-UHFFFAOYSA-N
XLogP8.50
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.53
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-amine
CID 17244955
4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1,3-thiazol-2-amine
CID 28856570
5-[(2-chloro-6-fluorophenyl)methoxy]-2-methylaniline
CID 39365275
6-(2-fluoroethoxy)-1,3-benzothiazol-2-amine
CID 59282924
2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide
CID 102724350
2-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline
CID 63331345
7-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-2-ol
CID 63549722
1-chloro-3-fluoro-2-[(3-methylphenoxy)methyl]benzene
CID 60627894
5-[(2-chloro-6-fluorophenyl)methoxy]-1H-indole
CID 80642309
4-[(2-chloro-6-fluorophenyl)methoxy]-2-methoxybenzaldehyde
CID 11289413
(1R)-1-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanamine
CID 66510475
2-(2-chloro-6-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2085098

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-6-fluorophenyl)methoxy]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[(2-chloro-6-fluorophenyl)methoxy]-1,3-benzothiazol-2-amine (CID 162117514) is 6-[(2-chloro-6-fluorophenyl)methoxy]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[(2-chloro-6-fluorophenyl)methoxy]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[(2-chloro-6-fluorophenyl)methoxy]-1,3-benzothiazol-2-amine is Nc1nc2ccc(OCc3c(F)cccc3Cl)cc2s1.Nc1nc2ccc(OCc3c(F)cccc3Cl)cc2s1.
What is the InChIKey of 6-[(2-chloro-6-fluorophenyl)methoxy]-1,3-benzothiazol-2-amine?
The InChIKey is ZGYRQXIIOHGMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H10ClFN2OS/c2*15-10-2-1-3-11(16)9(10)7-19-8-4-5-12-13(6-8)20-14(17)18-12/h2*1-6H,7H2,(H2,17,18).
What are the key properties of 6-[(2-chloro-6-fluorophenyl)methoxy]-1,3-benzothiazol-2-amine?
6-[(2-chloro-6-fluorophenyl)methoxy]-1,3-benzothiazol-2-amine has a molecular weight of 617.53 g/mol, XLogP of 8.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-6-fluorophenyl)methoxy]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162117514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).