5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione

C19H18N2O4S2 — CID 59977660

IUPAC5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1nc(CCOc2ccc(CC3SC(=O)NC3=O)c3sccc23)c(C)o1
InChIInChI=1S/C19H18N2O4S2/c1-10-14(20-11(2)25-10)5-7-24-15-4-3-12(17-13(15)6-8-26-17)9-16-18(22)21-19(23)27-16/h3-4,6,8,16H,5,7,9H2,1-2H3,(H,21,22,23)
InChIKeySJYHLOCOWKNPCW-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.02
Rot. Bonds6

About 5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 59977660) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID59977660
Molecular FormulaC19H18N2O4S2
Molecular Weight402.50 g/mol
Exact Mass402.07
IUPAC Name5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1nc(CCOc2ccc(CC3SC(=O)NC3=O)c3sccc23)c(C)o1
InChIInChI=1S/C19H18N2O4S2/c1-10-14(20-11(2)25-10)5-7-24-15-4-3-12(17-13(15)6-8-26-17)9-16-18(22)21-19(23)27-16/h3-4,6,8,16H,5,7,9H2,1-2H3,(H,21,22,23)
InChIKeySJYHLOCOWKNPCW-UHFFFAOYSA-N
XLogP4.02
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.02
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-[2-[2-(3,5-dimethyl-4-phosphanyloxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 59768061
5-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 10280122
(5S)-5-[(4-phenylmethoxy-1-benzothiophen-7-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 126455244
5-[[8-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]quinolin-5-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 15230440
5-[[6-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methyl]-1,3-thiazolidine-2,4-dione
CID 15288932
sodium;hydride;4-[[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-4-yl]methyl]-1,3-thiazolidine-2,5-dione
CID 173257733
5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 85319247
(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]-2-propoxypropanoic acid
CID 44591752
5-methyl-4-[2-[(7-nitro-1-benzothiophen-4-yl)oxy]ethyl]-2-phenyl-1,3-oxazole
CID 15485664
5-[[2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 14674499
5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]naphthalen-1-yl]oxypentanoic acid;ethane
CID 142911098
(5S)-5-[(2-pentoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 142938425

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 59977660) is 5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione is Cc1nc(CCOc2ccc(CC3SC(=O)NC3=O)c3sccc23)c(C)o1.
What is the InChIKey of 5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is SJYHLOCOWKNPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c1-10-14(20-11(2)25-10)5-7-24-15-4-3-12(17-13(15)6-8-26-17)9-16-18(22)21-19(23)27-16/h3-4,6,8,16H,5,7,9H2,1-2H3,(H,21,22,23).
What are the key properties of 5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 402.50 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 59977660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).