5-[2-[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]ethylidene]-1,3-thiazolidine-2,4-dione

C32H44N2O5S2Si2 — CID 173378236

IUPAC5-[2-[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]ethylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1oc(-c2ccccc2)nc1C(CCc1ccc(CC=C2SC(=O)NC2=O)s1)(O[SiH](C)C(C)(C)C)O[SiH](C)C(C)(C)C
InChIInChI=1S/C32H44N2O5S2Si2/c1-21-26(33-28(37-21)22-13-11-10-12-14-22)32(38-42(8)30(2,3)4,39-43(9)31(5,6)7)20-19-24-16-15-23(40-24)17-18-25-27(35)34-29(36)41-25/h10-16,18,42-43H,17,19-20H2,1-9H3,(H,34,35,36)
InChIKeyVGTBOQIVUAIUCF-UHFFFAOYSA-N
MW657.02 g/mol
LogP8.25
Rot. Bonds11

About 5-[2-[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]ethylidene]-1,3-thiazolidine-2,4-dione

5-[2-[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]ethylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 173378236) has the molecular formula C32H44N2O5S2Si2 and a molecular weight of 657.02 g/mol. Its IUPAC name is 5-[2-[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]ethylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]ethylidene]-1,3-thiazolidine-2,4-dione
PubChem CID173378236
Molecular FormulaC32H44N2O5S2Si2
Molecular Weight657.02 g/mol
Exact Mass656.22
IUPAC Name5-[2-[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]ethylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1oc(-c2ccccc2)nc1C(CCc1ccc(CC=C2SC(=O)NC2=O)s1)(O[SiH](C)C(C)(C)C)O[SiH](C)C(C)(C)C
InChIInChI=1S/C32H44N2O5S2Si2/c1-21-26(33-28(37-21)22-13-11-10-12-14-22)32(38-42(8)30(2,3)4,39-43(9)31(5,6)7)20-19-24-16-15-23(40-24)17-18-25-27(35)34-29(36)41-25/h10-16,18,42-43H,17,19-20H2,1-9H3,(H,34,35,36)
InChIKeyVGTBOQIVUAIUCF-UHFFFAOYSA-N
XLogP8.25
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.02
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]ethylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[2-[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]ethylidene]-1,3-thiazolidine-2,4-dione (CID 173378236) is 5-[2-[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]ethylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[2-[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]ethylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[2-[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]ethylidene]-1,3-thiazolidine-2,4-dione is Cc1oc(-c2ccccc2)nc1C(CCc1ccc(CC=C2SC(=O)NC2=O)s1)(O[SiH](C)C(C)(C)C)O[SiH](C)C(C)(C)C.
What is the InChIKey of 5-[2-[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]ethylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is VGTBOQIVUAIUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O5S2Si2/c1-21-26(33-28(37-21)22-13-11-10-12-14-22)32(38-42(8)30(2,3)4,39-43(9)31(5,6)7)20-19-24-16-15-23(40-24)17-18-25-27(35)34-29(36)41-25/h10-16,18,42-43H,17,19-20H2,1-9H3,(H,34,35,36).
What are the key properties of 5-[2-[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]ethylidene]-1,3-thiazolidine-2,4-dione?
5-[2-[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]ethylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 657.02 g/mol, XLogP of 8.25, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]ethylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 173378236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).