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

C20H15ClFN3OS3 — CID 46287737

IUPAC5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(-n2c(=S)sc3c(=O)n(C)c(SCc4c(F)cccc4Cl)nc32)cc1
InChIInChI=1S/C20H15ClFN3OS3/c1-11-6-8-12(9-7-11)25-17-16(29-20(25)27)18(26)24(2)19(23-17)28-10-13-14(21)4-3-5-15(13)22/h3-9H,10H2,1-2H3
InChIKeyUAALIOISPDRNAG-UHFFFAOYSA-N
MW464.01 g/mol
LogP5.91
Rot. Bonds4

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

5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 46287737) has the molecular formula C20H15ClFN3OS3 and a molecular weight of 464.01 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID46287737
Molecular FormulaC20H15ClFN3OS3
Molecular Weight464.01 g/mol
Exact Mass463.00
IUPAC Name5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(-n2c(=S)sc3c(=O)n(C)c(SCc4c(F)cccc4Cl)nc32)cc1
InChIInChI=1S/C20H15ClFN3OS3/c1-11-6-8-12(9-7-11)25-17-16(29-20(25)27)18(26)24(2)19(23-17)28-10-13-14(21)4-3-5-15(13)22/h3-9H,10H2,1-2H3
InChIKeyUAALIOISPDRNAG-UHFFFAOYSA-N
XLogP5.91
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 55.91
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-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 46287737) is 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1ccc(-n2c(=S)sc3c(=O)n(C)c(SCc4c(F)cccc4Cl)nc32)cc1.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is UAALIOISPDRNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3OS3/c1-11-6-8-12(9-7-11)25-17-16(29-20(25)27)18(26)24(2)19(23-17)28-10-13-14(21)4-3-5-15(13)22/h3-9H,10H2,1-2H3.
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 464.01 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 46287737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).