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

C17H11ClFN3O2S3 — CID 135652662

IUPAC5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(SCc2c(F)cccc2Cl)nc2c1sc(=S)n2Cc1ccco1
InChIInChI=1S/C17H11ClFN3O2S3/c18-11-4-1-5-12(19)10(11)8-26-16-20-14-13(15(23)21-16)27-17(25)22(14)7-9-3-2-6-24-9/h1-6H,7-8H2,(H,20,21,23)
InChIKeyITKUGLZYDUBWPY-UHFFFAOYSA-N
MW439.95 g/mol
LogP5.24
Rot. Bonds5

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

5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 135652662) has the molecular formula C17H11ClFN3O2S3 and a molecular weight of 439.95 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID135652662
Molecular FormulaC17H11ClFN3O2S3
Molecular Weight439.95 g/mol
Exact Mass438.97
IUPAC Name5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(SCc2c(F)cccc2Cl)nc2c1sc(=S)n2Cc1ccco1
InChIInChI=1S/C17H11ClFN3O2S3/c18-11-4-1-5-12(19)10(11)8-26-16-20-14-13(15(23)21-16)27-17(25)22(14)7-9-3-2-6-24-9/h1-6H,7-8H2,(H,20,21,23)
InChIKeyITKUGLZYDUBWPY-UHFFFAOYSA-N
XLogP5.24
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.95
LogP ≤ 55.24
H-Bond Donors ≤ 51
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]-3-(furan-2-ylmethyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 135652662) is 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(SCc2c(F)cccc2Cl)nc2c1sc(=S)n2Cc1ccco1.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ITKUGLZYDUBWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN3O2S3/c18-11-4-1-5-12(19)10(11)8-26-16-20-14-13(15(23)21-16)27-17(25)22(14)7-9-3-2-6-24-9/h1-6H,7-8H2,(H,20,21,23).
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 439.95 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135652662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).