5-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C25H18FN3OS3 — CID 5061883

IUPAC5-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccccc3)c(SCc3ccc(F)cc3)nc21
InChIInChI=1S/C25H18FN3OS3/c1-16-7-5-6-10-20(16)29-22-21(33-25(29)31)23(30)28(19-8-3-2-4-9-19)24(27-22)32-15-17-11-13-18(26)14-12-17/h2-14H,15H2,1H3
InChIKeyZYCNJMQRUYKVAA-UHFFFAOYSA-N
MW491.64 g/mol
LogP6.71
Rot. Bonds5

About 5-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

5-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 5061883) has the molecular formula C25H18FN3OS3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID5061883
Molecular FormulaC25H18FN3OS3
Molecular Weight491.64 g/mol
Exact Mass491.06
IUPAC Name5-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccccc3)c(SCc3ccc(F)cc3)nc21
InChIInChI=1S/C25H18FN3OS3/c1-16-7-5-6-10-20(16)29-22-21(33-25(29)31)23(30)28(19-8-3-2-4-9-19)24(27-22)32-15-17-11-13-18(26)14-12-17/h2-14H,15H2,1H3
InChIKeyZYCNJMQRUYKVAA-UHFFFAOYSA-N
XLogP6.71
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 5061883) is 5-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccccc3)c(SCc3ccc(F)cc3)nc21.
What is the InChIKey of 5-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZYCNJMQRUYKVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3OS3/c1-16-7-5-6-10-20(16)29-22-21(33-25(29)31)23(30)28(19-8-3-2-4-9-19)24(27-22)32-15-17-11-13-18(26)14-12-17/h2-14H,15H2,1H3.
What are the key properties of 5-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 491.64 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 5061883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).