7-[5-[[4-fluoro-2-(1,2-thiazolidin-2-ylmethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-hydroxy-2-(morpholin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C25H26FN5O3S3 — CID 143919680

IUPAC7-[5-[[4-fluoro-2-(1,2-thiazolidin-2-ylmethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-hydroxy-2-(morpholin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1c(O)c(-c2ncc(Cc3ccc(F)cc3CN3CCCS3)s2)nc2sc(CN3CCOCC3)cn12
InChIInChI=1S/C25H26FN5O3S3/c26-18-3-2-16(17(10-18)13-30-4-1-9-35-30)11-19-12-27-23(36-19)21-22(32)24(33)31-15-20(37-25(31)28-21)14-29-5-7-34-8-6-29/h2-3,10,12,15,32H,1,4-9,11,13-14H2
InChIKeyMNOZJDVTLPHTCA-UHFFFAOYSA-N
MW559.71 g/mol
LogP4.00
Rot. Bonds7

About 7-[5-[[4-fluoro-2-(1,2-thiazolidin-2-ylmethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-hydroxy-2-(morpholin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[5-[[4-fluoro-2-(1,2-thiazolidin-2-ylmethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-hydroxy-2-(morpholin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 143919680) has the molecular formula C25H26FN5O3S3 and a molecular weight of 559.71 g/mol. Its IUPAC name is 7-[5-[[4-fluoro-2-(1,2-thiazolidin-2-ylmethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-hydroxy-2-(morpholin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[5-[[4-fluoro-2-(1,2-thiazolidin-2-ylmethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-hydroxy-2-(morpholin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID143919680
Molecular FormulaC25H26FN5O3S3
Molecular Weight559.71 g/mol
Exact Mass559.12
IUPAC Name7-[5-[[4-fluoro-2-(1,2-thiazolidin-2-ylmethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-hydroxy-2-(morpholin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1c(O)c(-c2ncc(Cc3ccc(F)cc3CN3CCCS3)s2)nc2sc(CN3CCOCC3)cn12
InChIInChI=1S/C25H26FN5O3S3/c26-18-3-2-16(17(10-18)13-30-4-1-9-35-30)11-19-12-27-23(36-19)21-22(32)24(33)31-15-20(37-25(31)28-21)14-29-5-7-34-8-6-29/h2-3,10,12,15,32H,1,4-9,11,13-14H2
InChIKeyMNOZJDVTLPHTCA-UHFFFAOYSA-N
XLogP4.00
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[[4-fluoro-2-(1,2-thiazolidin-2-ylmethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-hydroxy-2-(morpholin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[5-[[4-fluoro-2-(1,2-thiazolidin-2-ylmethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-hydroxy-2-(morpholin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 143919680) is 7-[5-[[4-fluoro-2-(1,2-thiazolidin-2-ylmethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-hydroxy-2-(morpholin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[5-[[4-fluoro-2-(1,2-thiazolidin-2-ylmethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-hydroxy-2-(morpholin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[5-[[4-fluoro-2-(1,2-thiazolidin-2-ylmethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-hydroxy-2-(morpholin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1c(O)c(-c2ncc(Cc3ccc(F)cc3CN3CCCS3)s2)nc2sc(CN3CCOCC3)cn12.
What is the InChIKey of 7-[5-[[4-fluoro-2-(1,2-thiazolidin-2-ylmethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-hydroxy-2-(morpholin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is MNOZJDVTLPHTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3S3/c26-18-3-2-16(17(10-18)13-30-4-1-9-35-30)11-19-12-27-23(36-19)21-22(32)24(33)31-15-20(37-25(31)28-21)14-29-5-7-34-8-6-29/h2-3,10,12,15,32H,1,4-9,11,13-14H2.
What are the key properties of 7-[5-[[4-fluoro-2-(1,2-thiazolidin-2-ylmethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-hydroxy-2-(morpholin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[5-[[4-fluoro-2-(1,2-thiazolidin-2-ylmethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-hydroxy-2-(morpholin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 559.71 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[[4-fluoro-2-(1,2-thiazolidin-2-ylmethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-hydroxy-2-(morpholin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 143919680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).