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

C31H18N8O2S — CID 91402386

IUPAC2-[2-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-1H-imidazol-5-yl]-4-[4-(1H-indol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole
SMILESc1ccc2[nH]c(-c3coc(-c4cccc5oc(-c6cnc(-c7scnc7-c7nc8ccccc8[nH]7)[nH]6)nc45)n3)cc2c1
InChIInChI=1S/C31H18N8O2S/c1-2-8-18-16(6-1)12-21(34-18)23-14-40-30(38-23)17-7-5-11-24-25(17)39-31(41-24)22-13-32-29(37-22)27-26(33-15-42-27)28-35-19-9-3-4-10-20(19)36-28/h1-15,34H,(H,32,37)(H,35,36)
InChIKeyTWQWKARQMRZJBU-UHFFFAOYSA-N
MW566.61 g/mol
LogP7.69
Rot. Bonds5

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

2-[2-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-1H-imidazol-5-yl]-4-[4-(1H-indol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole (PubChem CID 91402386) has the molecular formula C31H18N8O2S and a molecular weight of 566.61 g/mol. Its IUPAC name is 2-[2-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-1H-imidazol-5-yl]-4-[4-(1H-indol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-1H-imidazol-5-yl]-4-[4-(1H-indol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole
PubChem CID91402386
Molecular FormulaC31H18N8O2S
Molecular Weight566.61 g/mol
Exact Mass566.13
IUPAC Name2-[2-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-1H-imidazol-5-yl]-4-[4-(1H-indol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole
SMILESc1ccc2[nH]c(-c3coc(-c4cccc5oc(-c6cnc(-c7scnc7-c7nc8ccccc8[nH]7)[nH]6)nc45)n3)cc2c1
InChIInChI=1S/C31H18N8O2S/c1-2-8-18-16(6-1)12-21(34-18)23-14-40-30(38-23)17-7-5-11-24-25(17)39-31(41-24)22-13-32-29(37-22)27-26(33-15-42-27)28-35-19-9-3-4-10-20(19)36-28/h1-15,34H,(H,32,37)(H,35,36)
InChIKeyTWQWKARQMRZJBU-UHFFFAOYSA-N
XLogP7.69
TPSA138.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-1H-imidazol-5-yl]-4-[4-(1H-indol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole with MolForge

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Related Compounds

1-cyclohexyl-2-(2-furyl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-thiazol-4-yl-ethyl]benzimidazole-5-carboxamide
CID 46881903
2-[5-(1H-benzimidazol-2-yl)-1,3-benzothiazol-4-yl]-1,3-benzoxazole
CID 54444556
2-[4-(1,3-benzoxazol-2-yl)benzimidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 58217213
1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-1-[[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoyl]amino]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
CID 67488014
1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea;1-[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
CID 87418994
N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-amine
CID 118340746
6-(1,3-benzothiazol-2-ylmethyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzoxazole
CID 126624958
6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole
CID 130453317
2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole
CID 136657836
methyl 2-[2-(1H-imidazol-2-yl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
CID 137100209
2-[4-(1,3-benzothiazol-2-yl)-3-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-6-(1,3-oxazol-2-yl)-5-(1,2-thiazol-3-yl)phenyl]-1,3-benzoxazole
CID 141008269
2-[3-(furan-2-yl)-2-(1H-imidazol-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrrol-2-yl)-6-(1,3-thiazol-2-yl)-4-thiophen-2-ylcyclohexa-2,4-dien-1-yl]-1,3-oxazole
CID 141008273

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-1H-imidazol-5-yl]-4-[4-(1H-indol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-[2-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-1H-imidazol-5-yl]-4-[4-(1H-indol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole (CID 91402386) is 2-[2-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-1H-imidazol-5-yl]-4-[4-(1H-indol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-1H-imidazol-5-yl]-4-[4-(1H-indol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-1H-imidazol-5-yl]-4-[4-(1H-indol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole is c1ccc2[nH]c(-c3coc(-c4cccc5oc(-c6cnc(-c7scnc7-c7nc8ccccc8[nH]7)[nH]6)nc45)n3)cc2c1.
What is the InChIKey of 2-[2-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-1H-imidazol-5-yl]-4-[4-(1H-indol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole?
The InChIKey is TWQWKARQMRZJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N8O2S/c1-2-8-18-16(6-1)12-21(34-18)23-14-40-30(38-23)17-7-5-11-24-25(17)39-31(41-24)22-13-32-29(37-22)27-26(33-15-42-27)28-35-19-9-3-4-10-20(19)36-28/h1-15,34H,(H,32,37)(H,35,36).
What are the key properties of 2-[2-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-1H-imidazol-5-yl]-4-[4-(1H-indol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole?
2-[2-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-1H-imidazol-5-yl]-4-[4-(1H-indol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole has a molecular weight of 566.61 g/mol, XLogP of 7.69, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-1H-imidazol-5-yl]-4-[4-(1H-indol-2-yl)-1,3-oxazol-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 91402386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).