2-[5-(1H-benzimidazol-2-yl)-6-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-4-(1,3-thiazol-2-yl)-2H-1,3-benzothiazol-7-yl]-1,3-benzoxazole

C30H18N8O2S2 — CID 173184165

IUPAC2-[5-(1H-benzimidazol-2-yl)-6-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-4-(1,3-thiazol-2-yl)-2H-1,3-benzothiazol-7-yl]-1,3-benzoxazole
SMILESc1ccc2[nH]c(-c3c(-c4ncc[nH]4)c(-c4nc5ccccc5o4)c4c(c3-c3nccs3)N(c3ncco3)CS4)nc2c1
InChIInChI=1S/C30H18N8O2S2/c1-2-6-17-16(5-1)35-27(36-17)20-21(26-31-9-10-32-26)23(28-37-18-7-3-4-8-19(18)40-28)25-24(22(20)29-33-12-14-41-29)38(15-42-25)30-34-11-13-39-30/h1-14H,15H2,(H,31,32)(H,35,36)
InChIKeyNGAXLEBDCQBFEZ-UHFFFAOYSA-N
MW586.66 g/mol
LogP7.74
Rot. Bonds5

About 2-[5-(1H-benzimidazol-2-yl)-6-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-4-(1,3-thiazol-2-yl)-2H-1,3-benzothiazol-7-yl]-1,3-benzoxazole

2-[5-(1H-benzimidazol-2-yl)-6-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-4-(1,3-thiazol-2-yl)-2H-1,3-benzothiazol-7-yl]-1,3-benzoxazole (PubChem CID 173184165) has the molecular formula C30H18N8O2S2 and a molecular weight of 586.66 g/mol. Its IUPAC name is 2-[5-(1H-benzimidazol-2-yl)-6-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-4-(1,3-thiazol-2-yl)-2H-1,3-benzothiazol-7-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-(1H-benzimidazol-2-yl)-6-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-4-(1,3-thiazol-2-yl)-2H-1,3-benzothiazol-7-yl]-1,3-benzoxazole
PubChem CID173184165
Molecular FormulaC30H18N8O2S2
Molecular Weight586.66 g/mol
Exact Mass586.10
IUPAC Name2-[5-(1H-benzimidazol-2-yl)-6-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-4-(1,3-thiazol-2-yl)-2H-1,3-benzothiazol-7-yl]-1,3-benzoxazole
SMILESc1ccc2[nH]c(-c3c(-c4ncc[nH]4)c(-c4nc5ccccc5o4)c4c(c3-c3nccs3)N(c3ncco3)CS4)nc2c1
InChIInChI=1S/C30H18N8O2S2/c1-2-6-17-16(5-1)35-27(36-17)20-21(26-31-9-10-32-26)23(28-37-18-7-3-4-8-19(18)40-28)25-24(22(20)29-33-12-14-41-29)38(15-42-25)30-34-11-13-39-30/h1-14H,15H2,(H,31,32)(H,35,36)
InChIKeyNGAXLEBDCQBFEZ-UHFFFAOYSA-N
XLogP7.74
TPSA125.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.66
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[5-(1H-benzimidazol-2-yl)-6-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-4-(1,3-thiazol-2-yl)-2H-1,3-benzothiazol-7-yl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-6-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-4-(1,3-thiazol-2-yl)-2H-1,3-benzothiazol-7-yl]-1,3-benzoxazole?
The IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-6-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-4-(1,3-thiazol-2-yl)-2H-1,3-benzothiazol-7-yl]-1,3-benzoxazole (CID 173184165) is 2-[5-(1H-benzimidazol-2-yl)-6-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-4-(1,3-thiazol-2-yl)-2H-1,3-benzothiazol-7-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[5-(1H-benzimidazol-2-yl)-6-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-4-(1,3-thiazol-2-yl)-2H-1,3-benzothiazol-7-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[5-(1H-benzimidazol-2-yl)-6-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-4-(1,3-thiazol-2-yl)-2H-1,3-benzothiazol-7-yl]-1,3-benzoxazole is c1ccc2[nH]c(-c3c(-c4ncc[nH]4)c(-c4nc5ccccc5o4)c4c(c3-c3nccs3)N(c3ncco3)CS4)nc2c1.
What is the InChIKey of 2-[5-(1H-benzimidazol-2-yl)-6-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-4-(1,3-thiazol-2-yl)-2H-1,3-benzothiazol-7-yl]-1,3-benzoxazole?
The InChIKey is NGAXLEBDCQBFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N8O2S2/c1-2-6-17-16(5-1)35-27(36-17)20-21(26-31-9-10-32-26)23(28-37-18-7-3-4-8-19(18)40-28)25-24(22(20)29-33-12-14-41-29)38(15-42-25)30-34-11-13-39-30/h1-14H,15H2,(H,31,32)(H,35,36).
What are the key properties of 2-[5-(1H-benzimidazol-2-yl)-6-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-4-(1,3-thiazol-2-yl)-2H-1,3-benzothiazol-7-yl]-1,3-benzoxazole?
2-[5-(1H-benzimidazol-2-yl)-6-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-4-(1,3-thiazol-2-yl)-2H-1,3-benzothiazol-7-yl]-1,3-benzoxazole has a molecular weight of 586.66 g/mol, XLogP of 7.74, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1H-benzimidazol-2-yl)-6-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-4-(1,3-thiazol-2-yl)-2H-1,3-benzothiazol-7-yl]-1,3-benzoxazole is sourced from PubChem (CID 173184165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).