5-[[4-[1-[6-(8-aminonaphthalen-2-yl)oxy-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C29H24N4O4S — CID 18537577

IUPAC5-[[4-[1-[6-(8-aminonaphthalen-2-yl)oxy-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC(Oc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccc(Oc3ccc4cccc(N)c4c3)cc2[nH]1
InChIInChI=1S/C29H24N4O4S/c1-16(36-19-8-5-17(6-9-19)13-26-28(34)33-29(35)38-26)27-31-24-12-11-21(15-25(24)32-27)37-20-10-7-18-3-2-4-23(30)22(18)14-20/h2-12,14-16,26H,13,30H2,1H3,(H,31,32)(H,33,34,35)
InChIKeyATMBWCCGYBYZFY-UHFFFAOYSA-N
MW524.60 g/mol
LogP6.12
Rot. Bonds7

About 5-[[4-[1-[6-(8-aminonaphthalen-2-yl)oxy-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[1-[6-(8-aminonaphthalen-2-yl)oxy-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 18537577) has the molecular formula C29H24N4O4S and a molecular weight of 524.60 g/mol. Its IUPAC name is 5-[[4-[1-[6-(8-aminonaphthalen-2-yl)oxy-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[1-[6-(8-aminonaphthalen-2-yl)oxy-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID18537577
Molecular FormulaC29H24N4O4S
Molecular Weight524.60 g/mol
Exact Mass524.15
IUPAC Name5-[[4-[1-[6-(8-aminonaphthalen-2-yl)oxy-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC(Oc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccc(Oc3ccc4cccc(N)c4c3)cc2[nH]1
InChIInChI=1S/C29H24N4O4S/c1-16(36-19-8-5-17(6-9-19)13-26-28(34)33-29(35)38-26)27-31-24-12-11-21(15-25(24)32-27)37-20-10-7-18-3-2-4-23(30)22(18)14-20/h2-12,14-16,26H,13,30H2,1H3,(H,31,32)(H,33,34,35)
InChIKeyATMBWCCGYBYZFY-UHFFFAOYSA-N
XLogP6.12
TPSA119.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-[6-(8-aminonaphthalen-2-yl)oxy-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[1-[6-(8-aminonaphthalen-2-yl)oxy-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 18537577) is 5-[[4-[1-[6-(8-aminonaphthalen-2-yl)oxy-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[1-[6-(8-aminonaphthalen-2-yl)oxy-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[1-[6-(8-aminonaphthalen-2-yl)oxy-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CC(Oc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccc(Oc3ccc4cccc(N)c4c3)cc2[nH]1.
What is the InChIKey of 5-[[4-[1-[6-(8-aminonaphthalen-2-yl)oxy-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ATMBWCCGYBYZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4S/c1-16(36-19-8-5-17(6-9-19)13-26-28(34)33-29(35)38-26)27-31-24-12-11-21(15-25(24)32-27)37-20-10-7-18-3-2-4-23(30)22(18)14-20/h2-12,14-16,26H,13,30H2,1H3,(H,31,32)(H,33,34,35).
What are the key properties of 5-[[4-[1-[6-(8-aminonaphthalen-2-yl)oxy-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[1-[6-(8-aminonaphthalen-2-yl)oxy-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 524.60 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-[6-(8-aminonaphthalen-2-yl)oxy-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18537577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).