5-fluoro-2-[[3-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]phenoxy]methyl]-1,3-benzothiazole

C29H23FN4OS — CID 67827874

IUPAC5-fluoro-2-[[3-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]phenoxy]methyl]-1,3-benzothiazole
SMILESCc1nc2cnccc2n1-c1ccc(C(C)c2cccc(OCc3nc4cc(F)ccc4s3)c2)cc1
InChIInChI=1S/C29H23FN4OS/c1-18(20-6-9-23(10-7-20)34-19(2)32-26-16-31-13-12-27(26)34)21-4-3-5-24(14-21)35-17-29-33-25-15-22(30)8-11-28(25)36-29/h3-16,18H,17H2,1-2H3
InChIKeyIWZFUSZWTHHZTG-UHFFFAOYSA-N
MW494.60 g/mol
LogP7.21
Rot. Bonds6

About 5-fluoro-2-[[3-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]phenoxy]methyl]-1,3-benzothiazole

5-fluoro-2-[[3-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]phenoxy]methyl]-1,3-benzothiazole (PubChem CID 67827874) has the molecular formula C29H23FN4OS and a molecular weight of 494.60 g/mol. Its IUPAC name is 5-fluoro-2-[[3-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]phenoxy]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-fluoro-2-[[3-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]phenoxy]methyl]-1,3-benzothiazole
PubChem CID67827874
Molecular FormulaC29H23FN4OS
Molecular Weight494.60 g/mol
Exact Mass494.16
IUPAC Name5-fluoro-2-[[3-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]phenoxy]methyl]-1,3-benzothiazole
SMILESCc1nc2cnccc2n1-c1ccc(C(C)c2cccc(OCc3nc4cc(F)ccc4s3)c2)cc1
InChIInChI=1S/C29H23FN4OS/c1-18(20-6-9-23(10-7-20)34-19(2)32-26-16-31-13-12-27(26)34)21-4-3-5-24(14-21)35-17-29-33-25-15-22(30)8-11-28(25)36-29/h3-16,18H,17H2,1-2H3
InChIKeyIWZFUSZWTHHZTG-UHFFFAOYSA-N
XLogP7.21
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[3-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]phenoxy]methyl]-1,3-benzothiazole?
The IUPAC name of 5-fluoro-2-[[3-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]phenoxy]methyl]-1,3-benzothiazole (CID 67827874) is 5-fluoro-2-[[3-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]phenoxy]methyl]-1,3-benzothiazole.
What is the SMILES notation for 5-fluoro-2-[[3-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]phenoxy]methyl]-1,3-benzothiazole?
The canonical SMILES for 5-fluoro-2-[[3-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]phenoxy]methyl]-1,3-benzothiazole is Cc1nc2cnccc2n1-c1ccc(C(C)c2cccc(OCc3nc4cc(F)ccc4s3)c2)cc1.
What is the InChIKey of 5-fluoro-2-[[3-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]phenoxy]methyl]-1,3-benzothiazole?
The InChIKey is IWZFUSZWTHHZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4OS/c1-18(20-6-9-23(10-7-20)34-19(2)32-26-16-31-13-12-27(26)34)21-4-3-5-24(14-21)35-17-29-33-25-15-22(30)8-11-28(25)36-29/h3-16,18H,17H2,1-2H3.
What are the key properties of 5-fluoro-2-[[3-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]phenoxy]methyl]-1,3-benzothiazole?
5-fluoro-2-[[3-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]phenoxy]methyl]-1,3-benzothiazole has a molecular weight of 494.60 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[3-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]phenoxy]methyl]-1,3-benzothiazole is sourced from PubChem (CID 67827874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).