(5Z)-5-[1-[4-[2-[6-fluoro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione

C29H23FN2O6S — CID 11307315

IUPAC(5Z)-5-[1-[4-[2-[6-fluoro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(-c2oc3ccc(F)cc3c(=O)c2OCCNc2ccc(/C(C)=C3\SC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C29H23FN2O6S/c1-16(27-28(34)32-29(35)39-27)17-3-8-20(9-4-17)31-13-14-37-26-24(33)22-15-19(30)7-12-23(22)38-25(26)18-5-10-21(36-2)11-6-18/h3-12,15,31H,13-14H2,1-2H3,(H,32,34,35)/b27-16-
InChIKeyRPDQGBUMXKYLIM-YUMHPJSZSA-N
MW546.58 g/mol
LogP5.81
Rot. Bonds8

About (5Z)-5-[1-[4-[2-[6-fluoro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[1-[4-[2-[6-fluoro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 11307315) has the molecular formula C29H23FN2O6S and a molecular weight of 546.58 g/mol. Its IUPAC name is (5Z)-5-[1-[4-[2-[6-fluoro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[1-[4-[2-[6-fluoro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
PubChem CID11307315
Molecular FormulaC29H23FN2O6S
Molecular Weight546.58 g/mol
Exact Mass546.13
IUPAC Name(5Z)-5-[1-[4-[2-[6-fluoro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(-c2oc3ccc(F)cc3c(=O)c2OCCNc2ccc(/C(C)=C3\SC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C29H23FN2O6S/c1-16(27-28(34)32-29(35)39-27)17-3-8-20(9-4-17)31-13-14-37-26-24(33)22-15-19(30)7-12-23(22)38-25(26)18-5-10-21(36-2)11-6-18/h3-12,15,31H,13-14H2,1-2H3,(H,32,34,35)/b27-16-
InChIKeyRPDQGBUMXKYLIM-YUMHPJSZSA-N
XLogP5.81
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (5Z)-5-[1-[4-[2-[6-fluoro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[1-[4-[2-[6-fluoro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione (CID 11307315) is (5Z)-5-[1-[4-[2-[6-fluoro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[1-[4-[2-[6-fluoro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[1-[4-[2-[6-fluoro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(-c2oc3ccc(F)cc3c(=O)c2OCCNc2ccc(/C(C)=C3\SC(=O)NC3=O)cc2)cc1.
What is the InChIKey of (5Z)-5-[1-[4-[2-[6-fluoro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is RPDQGBUMXKYLIM-YUMHPJSZSA-N. The full InChI is InChI=1S/C29H23FN2O6S/c1-16(27-28(34)32-29(35)39-27)17-3-8-20(9-4-17)31-13-14-37-26-24(33)22-15-19(30)7-12-23(22)38-25(26)18-5-10-21(36-2)11-6-18/h3-12,15,31H,13-14H2,1-2H3,(H,32,34,35)/b27-16-.
What are the key properties of (5Z)-5-[1-[4-[2-[6-fluoro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[1-[4-[2-[6-fluoro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 546.58 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[1-[4-[2-[6-fluoro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11307315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).