5-[[4-[(1-methyl-6-naphthalen-2-yloxybenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C29H23N3O4S — CID 150398739

IUPAC5-[[4-[(1-methyl-6-naphthalen-2-yloxybenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc4ccccc4c3)cc21
InChIInChI=1S/C29H23N3O4S/c1-32-25-16-23(36-22-11-8-19-4-2-3-5-20(19)15-22)12-13-24(25)30-27(32)17-35-21-9-6-18(7-10-21)14-26-28(33)31-29(34)37-26/h2-13,15-16,26H,14,17H2,1H3,(H,31,33,34)
InChIKeyHDHNCDILRPOJBO-UHFFFAOYSA-N
MW509.59 g/mol
LogP5.99
Rot. Bonds7

About 5-[[4-[(1-methyl-6-naphthalen-2-yloxybenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[(1-methyl-6-naphthalen-2-yloxybenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 150398739) has the molecular formula C29H23N3O4S and a molecular weight of 509.59 g/mol. Its IUPAC name is 5-[[4-[(1-methyl-6-naphthalen-2-yloxybenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(1-methyl-6-naphthalen-2-yloxybenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID150398739
Molecular FormulaC29H23N3O4S
Molecular Weight509.59 g/mol
Exact Mass509.14
IUPAC Name5-[[4-[(1-methyl-6-naphthalen-2-yloxybenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc4ccccc4c3)cc21
InChIInChI=1S/C29H23N3O4S/c1-32-25-16-23(36-22-11-8-19-4-2-3-5-20(19)15-22)12-13-24(25)30-27(32)17-35-21-9-6-18(7-10-21)14-26-28(33)31-29(34)37-26/h2-13,15-16,26H,14,17H2,1H3,(H,31,33,34)
InChIKeyHDHNCDILRPOJBO-UHFFFAOYSA-N
XLogP5.99
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[[1-methyl-6-(4-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 86758444
5-[[4-[[1-methyl-6-(2-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 86758434
5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrate;dihydrochloride
CID 25009213
5-[[4-[[1-methyl-6-[4-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10186152
N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]methanesulfonamide
CID 18537565
5-[[4-[[6-(4-hydroxy-2,3-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10278808
5-[[4-[[6-[2-(4-aminophenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 86587775
N-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide;hydrochloride
CID 142652201
1-(3-cyanophenyl)-3-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea
CID 18537568
4-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide
CID 18537607
1-cyclohexyl-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]thiourea
CID 10167909
methanol;5-[[4-[[1-methyl-6-[(2R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 91200186

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1-methyl-6-naphthalen-2-yloxybenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(1-methyl-6-naphthalen-2-yloxybenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 150398739) is 5-[[4-[(1-methyl-6-naphthalen-2-yloxybenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(1-methyl-6-naphthalen-2-yloxybenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(1-methyl-6-naphthalen-2-yloxybenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc4ccccc4c3)cc21.
What is the InChIKey of 5-[[4-[(1-methyl-6-naphthalen-2-yloxybenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is HDHNCDILRPOJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O4S/c1-32-25-16-23(36-22-11-8-19-4-2-3-5-20(19)15-22)12-13-24(25)30-27(32)17-35-21-9-6-18(7-10-21)14-26-28(33)31-29(34)37-26/h2-13,15-16,26H,14,17H2,1H3,(H,31,33,34).
What are the key properties of 5-[[4-[(1-methyl-6-naphthalen-2-yloxybenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[(1-methyl-6-naphthalen-2-yloxybenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 509.59 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(1-methyl-6-naphthalen-2-yloxybenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 150398739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).