2-[3-(2H-benzotriazol-4-yl)-5-(2H-chromen-2-yl)-4-(1H-indazol-3-yl)-1-benzothiophen-2-yl]-1,3-benzothiazole

C37H22N6OS2 — CID 141106717

IUPAC2-[3-(2H-benzotriazol-4-yl)-5-(2H-chromen-2-yl)-4-(1H-indazol-3-yl)-1-benzothiophen-2-yl]-1,3-benzothiazole
SMILESC1=CC(c2ccc3sc(-c4nc5ccccc5s4)c(-c4cccc5n[nH]nc45)c3c2-c2n[nH]c3ccccc23)Oc2ccccc21
InChIInChI=1S/C37H22N6OS2/c1-5-14-27-20(8-1)16-18-28(44-27)22-17-19-30-33(31(22)35-21-9-2-3-11-24(21)39-41-35)32(23-10-7-13-26-34(23)42-43-40-26)36(45-30)37-38-25-12-4-6-15-29(25)46-37/h1-19,28H,(H,39,41)(H,40,42,43)
InChIKeyGUGAIOAEZVPBQP-UHFFFAOYSA-N
MW630.76 g/mol
LogP9.81
Rot. Bonds4

About 2-[3-(2H-benzotriazol-4-yl)-5-(2H-chromen-2-yl)-4-(1H-indazol-3-yl)-1-benzothiophen-2-yl]-1,3-benzothiazole

2-[3-(2H-benzotriazol-4-yl)-5-(2H-chromen-2-yl)-4-(1H-indazol-3-yl)-1-benzothiophen-2-yl]-1,3-benzothiazole (PubChem CID 141106717) has the molecular formula C37H22N6OS2 and a molecular weight of 630.76 g/mol. Its IUPAC name is 2-[3-(2H-benzotriazol-4-yl)-5-(2H-chromen-2-yl)-4-(1H-indazol-3-yl)-1-benzothiophen-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(2H-benzotriazol-4-yl)-5-(2H-chromen-2-yl)-4-(1H-indazol-3-yl)-1-benzothiophen-2-yl]-1,3-benzothiazole
PubChem CID141106717
Molecular FormulaC37H22N6OS2
Molecular Weight630.76 g/mol
Exact Mass630.13
IUPAC Name2-[3-(2H-benzotriazol-4-yl)-5-(2H-chromen-2-yl)-4-(1H-indazol-3-yl)-1-benzothiophen-2-yl]-1,3-benzothiazole
SMILESC1=CC(c2ccc3sc(-c4nc5ccccc5s4)c(-c4cccc5n[nH]nc45)c3c2-c2n[nH]c3ccccc23)Oc2ccccc21
InChIInChI=1S/C37H22N6OS2/c1-5-14-27-20(8-1)16-18-28(44-27)22-17-19-30-33(31(22)35-21-9-2-3-11-24(21)39-41-35)32(23-10-7-13-26-34(23)42-43-40-26)36(45-30)37-38-25-12-4-6-15-29(25)46-37/h1-19,28H,(H,39,41)(H,40,42,43)
InChIKeyGUGAIOAEZVPBQP-UHFFFAOYSA-N
XLogP9.81
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.76
LogP ≤ 59.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2H-benzotriazol-4-yl)-5-(2H-chromen-2-yl)-4-(1H-indazol-3-yl)-1-benzothiophen-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(2H-benzotriazol-4-yl)-5-(2H-chromen-2-yl)-4-(1H-indazol-3-yl)-1-benzothiophen-2-yl]-1,3-benzothiazole (CID 141106717) is 2-[3-(2H-benzotriazol-4-yl)-5-(2H-chromen-2-yl)-4-(1H-indazol-3-yl)-1-benzothiophen-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(2H-benzotriazol-4-yl)-5-(2H-chromen-2-yl)-4-(1H-indazol-3-yl)-1-benzothiophen-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(2H-benzotriazol-4-yl)-5-(2H-chromen-2-yl)-4-(1H-indazol-3-yl)-1-benzothiophen-2-yl]-1,3-benzothiazole is C1=CC(c2ccc3sc(-c4nc5ccccc5s4)c(-c4cccc5n[nH]nc45)c3c2-c2n[nH]c3ccccc23)Oc2ccccc21.
What is the InChIKey of 2-[3-(2H-benzotriazol-4-yl)-5-(2H-chromen-2-yl)-4-(1H-indazol-3-yl)-1-benzothiophen-2-yl]-1,3-benzothiazole?
The InChIKey is GUGAIOAEZVPBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N6OS2/c1-5-14-27-20(8-1)16-18-28(44-27)22-17-19-30-33(31(22)35-21-9-2-3-11-24(21)39-41-35)32(23-10-7-13-26-34(23)42-43-40-26)36(45-30)37-38-25-12-4-6-15-29(25)46-37/h1-19,28H,(H,39,41)(H,40,42,43).
What are the key properties of 2-[3-(2H-benzotriazol-4-yl)-5-(2H-chromen-2-yl)-4-(1H-indazol-3-yl)-1-benzothiophen-2-yl]-1,3-benzothiazole?
2-[3-(2H-benzotriazol-4-yl)-5-(2H-chromen-2-yl)-4-(1H-indazol-3-yl)-1-benzothiophen-2-yl]-1,3-benzothiazole has a molecular weight of 630.76 g/mol, XLogP of 9.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2H-benzotriazol-4-yl)-5-(2H-chromen-2-yl)-4-(1H-indazol-3-yl)-1-benzothiophen-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 141106717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).