5-[[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbutoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C29H34BrNO5S — CID 91448092

IUPAC5-[[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbutoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1c(C)c2c(c(C)c1OCCC(C)C)CCC(C)(COc1ccc(C=C3SC(=O)NC3=O)cc1Br)O2
InChIInChI=1S/C29H34BrNO5S/c1-16(2)10-12-34-25-17(3)18(4)26-21(19(25)5)9-11-29(6,36-26)15-35-23-8-7-20(13-22(23)30)14-24-27(32)31-28(33)37-24/h7-8,13-14,16H,9-12,15H2,1-6H3,(H,31,32,33)
InChIKeyYXVIQVCXWXEZLQ-UHFFFAOYSA-N
MW588.56 g/mol
LogP7.29
Rot. Bonds8

About 5-[[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbutoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbutoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 91448092) has the molecular formula C29H34BrNO5S and a molecular weight of 588.56 g/mol. Its IUPAC name is 5-[[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbutoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbutoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID91448092
Molecular FormulaC29H34BrNO5S
Molecular Weight588.56 g/mol
Exact Mass587.13
IUPAC Name5-[[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbutoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1c(C)c2c(c(C)c1OCCC(C)C)CCC(C)(COc1ccc(C=C3SC(=O)NC3=O)cc1Br)O2
InChIInChI=1S/C29H34BrNO5S/c1-16(2)10-12-34-25-17(3)18(4)26-21(19(25)5)9-11-29(6,36-26)15-35-23-8-7-20(13-22(23)30)14-24-27(32)31-28(33)37-24/h7-8,13-14,16H,9-12,15H2,1-6H3,(H,31,32,33)
InChIKeyYXVIQVCXWXEZLQ-UHFFFAOYSA-N
XLogP7.29
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.56
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbutoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbutoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 91448092) is 5-[[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbutoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbutoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbutoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1c(C)c2c(c(C)c1OCCC(C)C)CCC(C)(COc1ccc(C=C3SC(=O)NC3=O)cc1Br)O2.
What is the InChIKey of 5-[[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbutoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YXVIQVCXWXEZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrNO5S/c1-16(2)10-12-34-25-17(3)18(4)26-21(19(25)5)9-11-29(6,36-26)15-35-23-8-7-20(13-22(23)30)14-24-27(32)31-28(33)37-24/h7-8,13-14,16H,9-12,15H2,1-6H3,(H,31,32,33).
What are the key properties of 5-[[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbutoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbutoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 588.56 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbutoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 91448092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).