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

C25H22N4O4S — CID 134130621

IUPAC6-methoxy-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3ccc(-n4cc(-c5cc(OC)c(OC)c(OC)c5)nn4)cc3)sc2c1
InChIInChI=1S/C25H22N4O4S/c1-30-18-9-10-19-23(13-18)34-25(26-19)15-5-7-17(8-6-15)29-14-20(27-28-29)16-11-21(31-2)24(33-4)22(12-16)32-3/h5-14H,1-4H3
InChIKeyYKSLAXANTZYKDJ-UHFFFAOYSA-N
MW474.54 g/mol
LogP5.25
Rot. Bonds7

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

6-methoxy-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole (PubChem CID 134130621) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is 6-methoxy-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-methoxy-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole
PubChem CID134130621
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name6-methoxy-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3ccc(-n4cc(-c5cc(OC)c(OC)c(OC)c5)nn4)cc3)sc2c1
InChIInChI=1S/C25H22N4O4S/c1-30-18-9-10-19-23(13-18)34-25(26-19)15-5-7-17(8-6-15)29-14-20(27-28-29)16-11-21(31-2)24(33-4)22(12-16)32-3/h5-14H,1-4H3
InChIKeyYKSLAXANTZYKDJ-UHFFFAOYSA-N
XLogP5.25
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 6-methoxy-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole (CID 134130621) is 6-methoxy-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 6-methoxy-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 6-methoxy-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole is COc1ccc2nc(-c3ccc(-n4cc(-c5cc(OC)c(OC)c(OC)c5)nn4)cc3)sc2c1.
What is the InChIKey of 6-methoxy-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole?
The InChIKey is YKSLAXANTZYKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-30-18-9-10-19-23(13-18)34-25(26-19)15-5-7-17(8-6-15)29-14-20(27-28-29)16-11-21(31-2)24(33-4)22(12-16)32-3/h5-14H,1-4H3.
What are the key properties of 6-methoxy-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole?
6-methoxy-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole has a molecular weight of 474.54 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 134130621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).