4-(3H-benzimidazol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)furan-2-one

C27H22N4O4S — CID 70062735

IUPAC4-(3H-benzimidazol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)furan-2-one
SMILESCC(C)Oc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C27H22N4O4S/c1-15(2)34-19-7-5-18(6-8-19)27(33)20(11-16-3-9-21-23(12-16)29-14-28-21)25(26(32)35-27)17-4-10-22-24(13-17)31-36-30-22/h3-10,12-15,33H,11H2,1-2H3,(H,28,29)
InChIKeyGGGGQAQVBVTSMJ-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.75
Rot. Bonds6

About 4-(3H-benzimidazol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)furan-2-one

4-(3H-benzimidazol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)furan-2-one (PubChem CID 70062735) has the molecular formula C27H22N4O4S and a molecular weight of 498.56 g/mol. Its IUPAC name is 4-(3H-benzimidazol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)furan-2-one.

Molecular Properties

Compound Name4-(3H-benzimidazol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)furan-2-one
PubChem CID70062735
Molecular FormulaC27H22N4O4S
Molecular Weight498.56 g/mol
Exact Mass498.14
IUPAC Name4-(3H-benzimidazol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)furan-2-one
SMILESCC(C)Oc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C27H22N4O4S/c1-15(2)34-19-7-5-18(6-8-19)27(33)20(11-16-3-9-21-23(12-16)29-14-28-21)25(26(32)35-27)17-4-10-22-24(13-17)31-36-30-22/h3-10,12-15,33H,11H2,1-2H3,(H,28,29)
InChIKeyGGGGQAQVBVTSMJ-UHFFFAOYSA-N
XLogP4.75
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3H-benzimidazol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)furan-2-one?
The IUPAC name of 4-(3H-benzimidazol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)furan-2-one (CID 70062735) is 4-(3H-benzimidazol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)furan-2-one.
What is the SMILES notation for 4-(3H-benzimidazol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)furan-2-one?
The canonical SMILES for 4-(3H-benzimidazol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)furan-2-one is CC(C)Oc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc3nc[nH]c3c2)cc1.
What is the InChIKey of 4-(3H-benzimidazol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)furan-2-one?
The InChIKey is GGGGQAQVBVTSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4S/c1-15(2)34-19-7-5-18(6-8-19)27(33)20(11-16-3-9-21-23(12-16)29-14-28-21)25(26(32)35-27)17-4-10-22-24(13-17)31-36-30-22/h3-10,12-15,33H,11H2,1-2H3,(H,28,29).
What are the key properties of 4-(3H-benzimidazol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)furan-2-one?
4-(3H-benzimidazol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)furan-2-one has a molecular weight of 498.56 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-benzimidazol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)furan-2-one is sourced from PubChem (CID 70062735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).