2-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)phenyl]-1,3-benzoxazole

C34H19N5OS2 — CID 141072641

IUPAC2-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2sc(-c3ccc(-c4cccc5[nH]nnc45)c(-c4nc5ccccc5s4)c3-c3nc4ccccc4o3)cc2c1
InChIInChI=1S/C34H19N5OS2/c1-5-14-27-19(8-1)18-29(41-27)22-17-16-20(21-9-7-12-25-32(21)38-39-37-25)31(34-36-24-11-3-6-15-28(24)42-34)30(22)33-35-23-10-2-4-13-26(23)40-33/h1-18H,(H,37,38,39)
InChIKeyZAPOMPLWSGJANK-UHFFFAOYSA-N
MW577.69 g/mol
LogP9.59
Rot. Bonds4

About 2-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)phenyl]-1,3-benzoxazole

2-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)phenyl]-1,3-benzoxazole (PubChem CID 141072641) has the molecular formula C34H19N5OS2 and a molecular weight of 577.69 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)phenyl]-1,3-benzoxazole
PubChem CID141072641
Molecular FormulaC34H19N5OS2
Molecular Weight577.69 g/mol
Exact Mass577.10
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2sc(-c3ccc(-c4cccc5[nH]nnc45)c(-c4nc5ccccc5s4)c3-c3nc4ccccc4o3)cc2c1
InChIInChI=1S/C34H19N5OS2/c1-5-14-27-19(8-1)18-29(41-27)22-17-16-20(21-9-7-12-25-32(21)38-39-37-25)31(34-36-24-11-3-6-15-28(24)42-34)30(22)33-35-23-10-2-4-13-26(23)40-33/h1-18H,(H,37,38,39)
InChIKeyZAPOMPLWSGJANK-UHFFFAOYSA-N
XLogP9.59
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-methyl-2-(2-methylphenyl)-1,3-benzothiazole;5-methyl-2-phenyl-1,3-benzothiazole;5-methyl-2-phenyl-1,3-benzoxazole;bis(6-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole)
CID 157941746
5-Cyclohexyl-2-[5-[5-[10-[5-[5-(6-cyclohexyl-1,3-benzothiazol-2-yl)thiophen-2-yl]thiophen-2-yl]anthracen-9-yl]thiophen-2-yl]thiophen-2-yl]-1,3-benzoxazole
CID 22960175
2-[6-(1,3-Benzothiazol-2-yl)pyren-1-yl]-1,3-benzoxazole
CID 57610601
2-[4-Anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole
CID 58480035
2-[2-[12-[3-(1,3-Benzoxazol-2-yl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophen-3-yl]-1,3-benzoxazole
CID 58501110
2-[6-(1,3-Benzothiazol-2-yl)naphthalen-2-yl]-1,3-benzoxazole
CID 67305565
2-[14-[4-(1,3-Benzothiazol-2-yl)phenyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-1,3-benzoxazole
CID 89092128
2-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-1,3-benzothiazole;2-[3-[2-[3-(9H-carbazol-1-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 89561360
1,2-dimethyl-3H-indol-1-ium;2-methylbenzo[g][1,3]benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1H-indole
CID 91395183
2-[3-[7-[6-(1,3-Benzothiazol-2-yl)-2-pyridinyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole
CID 118490773
2-[3-[7-(1,3-Benzothiazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3-benzoxazole
CID 126544820
10-[5-(1,3-Benzothiazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-2-phenothiazin-10-ylphenyl]phenyl]phenoxazine
CID 129148162

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)phenyl]-1,3-benzoxazole (CID 141072641) is 2-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)phenyl]-1,3-benzoxazole is c1ccc2sc(-c3ccc(-c4cccc5[nH]nnc45)c(-c4nc5ccccc5s4)c3-c3nc4ccccc4o3)cc2c1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)phenyl]-1,3-benzoxazole?
The InChIKey is ZAPOMPLWSGJANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N5OS2/c1-5-14-27-19(8-1)18-29(41-27)22-17-16-20(21-9-7-12-25-32(21)38-39-37-25)31(34-36-24-11-3-6-15-28(24)42-34)30(22)33-35-23-10-2-4-13-26(23)40-33/h1-18H,(H,37,38,39).
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)phenyl]-1,3-benzoxazole?
2-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)phenyl]-1,3-benzoxazole has a molecular weight of 577.69 g/mol, XLogP of 9.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 141072641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).