2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole

C29H17N5OS — CID 136657836

IUPAC2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole
SMILESc1ccc2[nH]c(-c3c(-c4nc5ccccc5o4)ccc4[nH]cc(-c5nc6ccccc6s5)c34)nc2c1
InChIInChI=1S/C29H17N5OS/c1-2-8-19-18(7-1)31-27(32-19)26-16(28-33-20-9-3-5-11-23(20)35-28)13-14-22-25(26)17(15-30-22)29-34-21-10-4-6-12-24(21)36-29/h1-15,30H,(H,31,32)
InChIKeyIWTDYXCMKRLKGQ-UHFFFAOYSA-N
MW483.56 g/mol
LogP7.80
Rot. Bonds3

About 2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole

2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole (PubChem CID 136657836) has the molecular formula C29H17N5OS and a molecular weight of 483.56 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole
PubChem CID136657836
Molecular FormulaC29H17N5OS
Molecular Weight483.56 g/mol
Exact Mass483.12
IUPAC Name2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole
SMILESc1ccc2[nH]c(-c3c(-c4nc5ccccc5o4)ccc4[nH]cc(-c5nc6ccccc6s5)c34)nc2c1
InChIInChI=1S/C29H17N5OS/c1-2-8-19-18(7-1)31-27(32-19)26-16(28-33-20-9-3-5-11-23(20)35-28)13-14-22-25(26)17(15-30-22)29-34-21-10-4-6-12-24(21)36-29/h1-15,30H,(H,31,32)
InChIKeyIWTDYXCMKRLKGQ-UHFFFAOYSA-N
XLogP7.80
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole (CID 136657836) is 2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole is c1ccc2[nH]c(-c3c(-c4nc5ccccc5o4)ccc4[nH]cc(-c5nc6ccccc6s5)c34)nc2c1.
What is the InChIKey of 2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole?
The InChIKey is IWTDYXCMKRLKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N5OS/c1-2-8-19-18(7-1)31-27(32-19)26-16(28-33-20-9-3-5-11-23(20)35-28)13-14-22-25(26)17(15-30-22)29-34-21-10-4-6-12-24(21)36-29/h1-15,30H,(H,31,32).
What are the key properties of 2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole?
2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole has a molecular weight of 483.56 g/mol, XLogP of 7.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 136657836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).