(5E)-5-[[3-[5-(1-adamantyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C28H26N2O3S — CID 87994845

IUPAC(5E)-5-[[3-[5-(1-adamantyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1nc2cc(C34CC5CC(CC(C5)C3)C4)cc(-c3cccc(/C=C4/SC(=O)NC4=O)c3)c2o1
InChIInChI=1S/C28H26N2O3S/c1-15-29-23-11-21(28-12-17-5-18(13-28)7-19(6-17)14-28)10-22(25(23)33-15)20-4-2-3-16(8-20)9-24-26(31)30-27(32)34-24/h2-4,8-11,17-19H,5-7,12-14H2,1H3,(H,30,31,32)/b24-9+
InChIKeyISFPBFDTONOUCL-PGGKNCGUSA-N
MW470.59 g/mol
LogP6.59
Rot. Bonds3

About (5E)-5-[[3-[5-(1-adamantyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-[5-(1-adamantyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87994845) has the molecular formula C28H26N2O3S and a molecular weight of 470.59 g/mol. Its IUPAC name is (5E)-5-[[3-[5-(1-adamantyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[3-[5-(1-adamantyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87994845
Molecular FormulaC28H26N2O3S
Molecular Weight470.59 g/mol
Exact Mass470.17
IUPAC Name(5E)-5-[[3-[5-(1-adamantyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1nc2cc(C34CC5CC(CC(C5)C3)C4)cc(-c3cccc(/C=C4/SC(=O)NC4=O)c3)c2o1
InChIInChI=1S/C28H26N2O3S/c1-15-29-23-11-21(28-12-17-5-18(13-28)7-19(6-17)14-28)10-22(25(23)33-15)20-4-2-3-16(8-20)9-24-26(31)30-27(32)34-24/h2-4,8-11,17-19H,5-7,12-14H2,1H3,(H,30,31,32)/b24-9+
InChIKeyISFPBFDTONOUCL-PGGKNCGUSA-N
XLogP6.59
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (5E)-5-[[3-[5-(1-adamantyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[3-[5-(1-adamantyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87994845) is (5E)-5-[[3-[5-(1-adamantyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[3-[5-(1-adamantyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[3-[5-(1-adamantyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1nc2cc(C34CC5CC(CC(C5)C3)C4)cc(-c3cccc(/C=C4/SC(=O)NC4=O)c3)c2o1.
What is the InChIKey of (5E)-5-[[3-[5-(1-adamantyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ISFPBFDTONOUCL-PGGKNCGUSA-N. The full InChI is InChI=1S/C28H26N2O3S/c1-15-29-23-11-21(28-12-17-5-18(13-28)7-19(6-17)14-28)10-22(25(23)33-15)20-4-2-3-16(8-20)9-24-26(31)30-27(32)34-24/h2-4,8-11,17-19H,5-7,12-14H2,1H3,(H,30,31,32)/b24-9+.
What are the key properties of (5E)-5-[[3-[5-(1-adamantyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[3-[5-(1-adamantyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 470.59 g/mol, XLogP of 6.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-[5-(1-adamantyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87994845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).