(5E)-3-(3-carbazol-9-yl-2-hydroxypropyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C26H22N2O4S — CID 12005551

IUPAC(5E)-3-(3-carbazol-9-yl-2-hydroxypropyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(/C=C2/SC(=O)N(CC(O)Cn3c4ccccc4c4ccccc43)C2=O)cc1
InChIInChI=1S/C26H22N2O4S/c1-32-19-12-10-17(11-13-19)14-24-25(30)28(26(31)33-24)16-18(29)15-27-22-8-4-2-6-20(22)21-7-3-5-9-23(21)27/h2-14,18,29H,15-16H2,1H3/b24-14+
InChIKeyPGOFMMVZYQURJA-ZVHZXABRSA-N
MW458.54 g/mol
LogP4.90
Rot. Bonds6

About (5E)-3-(3-carbazol-9-yl-2-hydroxypropyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(3-carbazol-9-yl-2-hydroxypropyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 12005551) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is (5E)-3-(3-carbazol-9-yl-2-hydroxypropyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(3-carbazol-9-yl-2-hydroxypropyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID12005551
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC Name(5E)-3-(3-carbazol-9-yl-2-hydroxypropyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(/C=C2/SC(=O)N(CC(O)Cn3c4ccccc4c4ccccc43)C2=O)cc1
InChIInChI=1S/C26H22N2O4S/c1-32-19-12-10-17(11-13-19)14-24-25(30)28(26(31)33-24)16-18(29)15-27-22-8-4-2-6-20(22)21-7-3-5-9-23(21)27/h2-14,18,29H,15-16H2,1H3/b24-14+
InChIKeyPGOFMMVZYQURJA-ZVHZXABRSA-N
XLogP4.90
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.90
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 (5E)-3-(3-carbazol-9-yl-2-hydroxypropyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(3-carbazol-9-yl-2-hydroxypropyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 12005551) is (5E)-3-(3-carbazol-9-yl-2-hydroxypropyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(3-carbazol-9-yl-2-hydroxypropyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(3-carbazol-9-yl-2-hydroxypropyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(/C=C2/SC(=O)N(CC(O)Cn3c4ccccc4c4ccccc43)C2=O)cc1.
What is the InChIKey of (5E)-3-(3-carbazol-9-yl-2-hydroxypropyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is PGOFMMVZYQURJA-ZVHZXABRSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-32-19-12-10-17(11-13-19)14-24-25(30)28(26(31)33-24)16-18(29)15-27-22-8-4-2-6-20(22)21-7-3-5-9-23(21)27/h2-14,18,29H,15-16H2,1H3/b24-14+.
What are the key properties of (5E)-3-(3-carbazol-9-yl-2-hydroxypropyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(3-carbazol-9-yl-2-hydroxypropyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 458.54 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-carbazol-9-yl-2-hydroxypropyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 12005551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).