6-fluoro-2-[3-methyl-4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole

C25H21FN4O3S — CID 134130779

IUPAC6-fluoro-2-[3-methyl-4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole
SMILESCOc1cc(-c2cn(-c3ccc(-c4nc5ccc(F)cc5s4)cc3C)nn2)cc(OC)c1OC
InChIInChI=1S/C25H21FN4O3S/c1-14-9-15(25-27-18-7-6-17(26)12-23(18)34-25)5-8-20(14)30-13-19(28-29-30)16-10-21(31-2)24(33-4)22(11-16)32-3/h5-13H,1-4H3
InChIKeyWOORKRVZEAOCAJ-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.68
Rot. Bonds6

About 6-fluoro-2-[3-methyl-4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole

6-fluoro-2-[3-methyl-4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole (PubChem CID 134130779) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is 6-fluoro-2-[3-methyl-4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-fluoro-2-[3-methyl-4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole
PubChem CID134130779
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC Name6-fluoro-2-[3-methyl-4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole
SMILESCOc1cc(-c2cn(-c3ccc(-c4nc5ccc(F)cc5s4)cc3C)nn2)cc(OC)c1OC
InChIInChI=1S/C25H21FN4O3S/c1-14-9-15(25-27-18-7-6-17(26)12-23(18)34-25)5-8-20(14)30-13-19(28-29-30)16-10-21(31-2)24(33-4)22(11-16)32-3/h5-13H,1-4H3
InChIKeyWOORKRVZEAOCAJ-UHFFFAOYSA-N
XLogP5.68
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[3-methyl-4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 6-fluoro-2-[3-methyl-4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole (CID 134130779) is 6-fluoro-2-[3-methyl-4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 6-fluoro-2-[3-methyl-4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 6-fluoro-2-[3-methyl-4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole is COc1cc(-c2cn(-c3ccc(-c4nc5ccc(F)cc5s4)cc3C)nn2)cc(OC)c1OC.
What is the InChIKey of 6-fluoro-2-[3-methyl-4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole?
The InChIKey is WOORKRVZEAOCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c1-14-9-15(25-27-18-7-6-17(26)12-23(18)34-25)5-8-20(14)30-13-19(28-29-30)16-10-21(31-2)24(33-4)22(11-16)32-3/h5-13H,1-4H3.
What are the key properties of 6-fluoro-2-[3-methyl-4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole?
6-fluoro-2-[3-methyl-4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole has a molecular weight of 476.53 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[3-methyl-4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 134130779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).