2-[5-(2H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-1-(2H-indazol-3-yl)-1-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-1,3-benzoxazole

C33H19N9O2S2 — CID 141196721

IUPAC2-[5-(2H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-1-(2H-indazol-3-yl)-1-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-1,3-benzoxazole
SMILESc1ccc2oc(C3=C(c4cccc5n[nH]nc45)S(c4nccs4)(c4[nH]nc5ccccc45)C(c4noc5ccccc45)=N3)nc2c1
InChIInChI=1S/C33H19N9O2S2/c1-3-11-21-18(8-1)31(40-37-21)46(33-34-16-17-45-33)29(20-10-7-13-23-26(20)39-42-38-23)28(30-35-22-12-4-6-15-25(22)43-30)36-32(46)27-19-9-2-5-14-24(19)44-41-27/h1-17H,(H,37,40)(H,38,39,42)
InChIKeyYLRBMGCWSIKGMB-UHFFFAOYSA-N
MW637.71 g/mol
LogP7.78
Rot. Bonds5

About 2-[5-(2H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-1-(2H-indazol-3-yl)-1-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-1,3-benzoxazole

2-[5-(2H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-1-(2H-indazol-3-yl)-1-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-1,3-benzoxazole (PubChem CID 141196721) has the molecular formula C33H19N9O2S2 and a molecular weight of 637.71 g/mol. Its IUPAC name is 2-[5-(2H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-1-(2H-indazol-3-yl)-1-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-(2H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-1-(2H-indazol-3-yl)-1-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-1,3-benzoxazole
PubChem CID141196721
Molecular FormulaC33H19N9O2S2
Molecular Weight637.71 g/mol
Exact Mass637.11
IUPAC Name2-[5-(2H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-1-(2H-indazol-3-yl)-1-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-1,3-benzoxazole
SMILESc1ccc2oc(C3=C(c4cccc5n[nH]nc45)S(c4nccs4)(c4[nH]nc5ccccc45)C(c4noc5ccccc45)=N3)nc2c1
InChIInChI=1S/C33H19N9O2S2/c1-3-11-21-18(8-1)31(40-37-21)46(33-34-16-17-45-33)29(20-10-7-13-23-26(20)39-42-38-23)28(30-35-22-12-4-6-15-25(22)43-30)36-32(46)27-19-9-2-5-14-24(19)44-41-27/h1-17H,(H,37,40)(H,38,39,42)
InChIKeyYLRBMGCWSIKGMB-UHFFFAOYSA-N
XLogP7.78
TPSA147.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.71
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[5-(2H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-1-(2H-indazol-3-yl)-1-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[3-(1,3-benzothiazol-2-yl)-4-(1H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole
CID 141191093
2-[3-(2H-benzotriazol-4-yl)-5-(1,2-benzoxazol-3-yl)-2-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole
CID 141196730
1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;1H-indazole;hexakis(2-methylpropane);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole
CID 157108600
1H-benzimidazole;1-benzofuran;1-benzothiophene;1,2-benzoxazole;2,1-benzoxazole;furan;1H-indazole;1H-indole;undecakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-yl-1,3-benzoxazole;1,2,4-thiadiazole
CID 157208846
azane;bis(1H-benzimidazole);bis(1-benzofuran);bis(1,2-benzothiazole);bis(1,3-benzothiazole);bis(1-benzothiophene);bis(1,2-benzoxazole);bis(1,3-benzoxazole);octadecakis(2,2-dimethylpropane);ethane;bis(1H-indazole);bis(1H-indole)
CID 157415310
1H-benzimidazole;1-benzofuran;2-benzofuran;1,3-benzothiazole;2,1-benzothiazole;1-benzothiophene;2,1,3-benzoxadiazole;1,2-benzoxazole;1,3-benzoxazole;1H-indazole;1H-indole
CID 157994332
1H-benzimidazole;1-benzofuran;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;2,1-benzoxazole;furan;1H-indazole;1H-indole;undecakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-yl-1,3-benzoxazole
CID 158081518
1H-benzimidazole;1,2,3-benzothiadiazole;1,2-benzothiazole;1,3-benzothiazole;2H-benzotriazole;1,2,3-benzoxadiazole;1,2-benzoxazole;1,3-benzoxazole;nonakis(2,2-dimethylpropane);ethane;1H-indazole;methane
CID 158123642
2-methyl-5-(2-methylpropyl)-1,3-benzothiazole;2-methyl-5-(2-methylpropyl)-1-benzothiophene;2-methyl-5-(2-methylpropyl)-1,3-benzoxazole;2-methyl-6-(2-methylpropyl)-1,3-benzoxazole;3-methyl-5-(2-methylpropyl)-1,2-benzoxazole;3-methyl-6-(2-methylpropyl)-1,2-benzoxazole;1-methyl-5-(2-methylpropyl)indazole;5-(2-methylpropyl)-1,2-benzothiazole;5-(2-methylpropyl)-2,1,3-benzoxadiazole;5-(2-methylpropyl)-1,2-benzoxazole;5-(2-methylpropyl)-1,3-benzoxazole;6-(2-methylpropyl)-1,3-benzoxazole;5-(2-methylpropyl)-2,3-dihydro-1H-indene;5-(2-methylpropyl)-1H-indazole
CID 158392181
1H-benzimidazole;1-benzofuran;1,2-benzothiazole;2,1-benzothiazole;1-benzothiophene;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;furan;1H-indazole;1H-indole;dodecakis(2-methylpropane);1,3-oxazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole
CID 158573688
1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;1H-indazole;1H-indole
CID 159667226
2-methyl-5-(2-methylpropyl)-1,3-benzothiazole;2-methyl-5-(2-methylpropyl)-1,3-benzoxazole;2-methyl-6-(2-methylpropyl)-1,3-benzoxazole;3-methyl-5-(2-methylpropyl)-1,2-benzoxazole;3-methyl-6-(2-methylpropyl)-1,2-benzoxazole;1-methyl-5-(2-methylpropyl)indazole;5-(2-methylpropyl)-2,3-dihydro-1H-indene;5-(2-methylpropyl)-1H-indazole
CID 159920849

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-1-(2H-indazol-3-yl)-1-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[5-(2H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-1-(2H-indazol-3-yl)-1-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-1,3-benzoxazole (CID 141196721) is 2-[5-(2H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-1-(2H-indazol-3-yl)-1-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[5-(2H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-1-(2H-indazol-3-yl)-1-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[5-(2H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-1-(2H-indazol-3-yl)-1-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-1,3-benzoxazole is c1ccc2oc(C3=C(c4cccc5n[nH]nc45)S(c4nccs4)(c4[nH]nc5ccccc45)C(c4noc5ccccc45)=N3)nc2c1.
What is the InChIKey of 2-[5-(2H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-1-(2H-indazol-3-yl)-1-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-1,3-benzoxazole?
The InChIKey is YLRBMGCWSIKGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19N9O2S2/c1-3-11-21-18(8-1)31(40-37-21)46(33-34-16-17-45-33)29(20-10-7-13-23-26(20)39-42-38-23)28(30-35-22-12-4-6-15-25(22)43-30)36-32(46)27-19-9-2-5-14-24(19)44-41-27/h1-17H,(H,37,40)(H,38,39,42).
What are the key properties of 2-[5-(2H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-1-(2H-indazol-3-yl)-1-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-1,3-benzoxazole?
2-[5-(2H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-1-(2H-indazol-3-yl)-1-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-1,3-benzoxazole has a molecular weight of 637.71 g/mol, XLogP of 7.78, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-1-(2H-indazol-3-yl)-1-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 141196721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).