2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile

C18H11FN4O2S3 — CID 3243578

IUPAC2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C18H11FN4O2S3/c19-11-3-5-12(6-4-11)23-16(24)14-15(21-17(23)27-9-7-20)22(18(26)28-14)10-13-2-1-8-25-13/h1-6,8H,9-10H2
InChIKeyZOKUOZUWWKBAKL-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.37
Rot. Bonds5

About 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile

2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile (PubChem CID 3243578) has the molecular formula C18H11FN4O2S3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile
PubChem CID3243578
Molecular FormulaC18H11FN4O2S3
Molecular Weight430.51 g/mol
Exact Mass430.00
IUPAC Name2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C18H11FN4O2S3/c19-11-3-5-12(6-4-11)23-16(24)14-15(21-17(23)27-9-7-20)22(18(26)28-14)10-13-2-1-8-25-13/h1-6,8H,9-10H2
InChIKeyZOKUOZUWWKBAKL-UHFFFAOYSA-N
XLogP4.37
TPSA76.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile (CID 3243578) is 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile is N#CCSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile?
The InChIKey is ZOKUOZUWWKBAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN4O2S3/c19-11-3-5-12(6-4-11)23-16(24)14-15(21-17(23)27-9-7-20)22(18(26)28-14)10-13-2-1-8-25-13/h1-6,8H,9-10H2.
What are the key properties of 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile?
2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile has a molecular weight of 430.51 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 3243578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).