5-[1-[3-chloro-4-[2-[5-(3,4-difluorophenyl)-1,3-dimethyl-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione

C26H20ClF2N5O4S — CID 72749349

IUPAC5-[1-[3-chloro-4-[2-[5-(3,4-difluorophenyl)-1,3-dimethyl-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(=C1SC(=O)NC1=O)c1ccc(OCCn2c(-c3ccc(F)c(F)c3)nc3c(C)nn(C)c3c2=O)c(Cl)c1
InChIInChI=1S/C26H20ClF2N5O4S/c1-12(22-24(35)31-26(37)39-22)14-5-7-19(16(27)10-14)38-9-8-34-23(15-4-6-17(28)18(29)11-15)30-20-13(2)32-33(3)21(20)25(34)36/h4-7,10-11H,8-9H2,1-3H3,(H,31,35,37)
InChIKeyKHJJLBKLZWRSEI-UHFFFAOYSA-N
MW571.99 g/mol
LogP4.83
Rot. Bonds6

About 5-[1-[3-chloro-4-[2-[5-(3,4-difluorophenyl)-1,3-dimethyl-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione

5-[1-[3-chloro-4-[2-[5-(3,4-difluorophenyl)-1,3-dimethyl-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 72749349) has the molecular formula C26H20ClF2N5O4S and a molecular weight of 571.99 g/mol. Its IUPAC name is 5-[1-[3-chloro-4-[2-[5-(3,4-difluorophenyl)-1,3-dimethyl-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[1-[3-chloro-4-[2-[5-(3,4-difluorophenyl)-1,3-dimethyl-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
PubChem CID72749349
Molecular FormulaC26H20ClF2N5O4S
Molecular Weight571.99 g/mol
Exact Mass571.09
IUPAC Name5-[1-[3-chloro-4-[2-[5-(3,4-difluorophenyl)-1,3-dimethyl-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(=C1SC(=O)NC1=O)c1ccc(OCCn2c(-c3ccc(F)c(F)c3)nc3c(C)nn(C)c3c2=O)c(Cl)c1
InChIInChI=1S/C26H20ClF2N5O4S/c1-12(22-24(35)31-26(37)39-22)14-5-7-19(16(27)10-14)38-9-8-34-23(15-4-6-17(28)18(29)11-15)30-20-13(2)32-33(3)21(20)25(34)36/h4-7,10-11H,8-9H2,1-3H3,(H,31,35,37)
InChIKeyKHJJLBKLZWRSEI-UHFFFAOYSA-N
XLogP4.83
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.99
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[1-[3-chloro-4-[2-[5-(3,4-difluorophenyl)-1,3-dimethyl-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[1-[3-chloro-4-[2-[5-(3,4-difluorophenyl)-1,3-dimethyl-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione (CID 72749349) is 5-[1-[3-chloro-4-[2-[5-(3,4-difluorophenyl)-1,3-dimethyl-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[1-[3-chloro-4-[2-[5-(3,4-difluorophenyl)-1,3-dimethyl-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[1-[3-chloro-4-[2-[5-(3,4-difluorophenyl)-1,3-dimethyl-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione is CC(=C1SC(=O)NC1=O)c1ccc(OCCn2c(-c3ccc(F)c(F)c3)nc3c(C)nn(C)c3c2=O)c(Cl)c1.
What is the InChIKey of 5-[1-[3-chloro-4-[2-[5-(3,4-difluorophenyl)-1,3-dimethyl-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KHJJLBKLZWRSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF2N5O4S/c1-12(22-24(35)31-26(37)39-22)14-5-7-19(16(27)10-14)38-9-8-34-23(15-4-6-17(28)18(29)11-15)30-20-13(2)32-33(3)21(20)25(34)36/h4-7,10-11H,8-9H2,1-3H3,(H,31,35,37).
What are the key properties of 5-[1-[3-chloro-4-[2-[5-(3,4-difluorophenyl)-1,3-dimethyl-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?
5-[1-[3-chloro-4-[2-[5-(3,4-difluorophenyl)-1,3-dimethyl-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 571.99 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-chloro-4-[2-[5-(3,4-difluorophenyl)-1,3-dimethyl-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 72749349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).