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

C18H12N4O2S3 — CID 3659710

IUPAC2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1Cc1ccco1
InChIInChI=1S/C18H12N4O2S3/c19-8-10-26-17-20-15-14(16(23)21(17)11-13-7-4-9-24-13)27-18(25)22(15)12-5-2-1-3-6-12/h1-7,9H,10-11H2
InChIKeyHPLQQFWHQIMGIC-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.24
Rot. Bonds5

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

2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile (PubChem CID 3659710) has the molecular formula C18H12N4O2S3 and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile
PubChem CID3659710
Molecular FormulaC18H12N4O2S3
Molecular Weight412.52 g/mol
Exact Mass412.01
IUPAC Name2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1Cc1ccco1
InChIInChI=1S/C18H12N4O2S3/c19-8-10-26-17-20-15-14(16(23)21(17)11-13-7-4-9-24-13)27-18(25)22(15)12-5-2-1-3-6-12/h1-7,9H,10-11H2
InChIKeyHPLQQFWHQIMGIC-UHFFFAOYSA-N
XLogP4.24
TPSA76.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.24
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-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile (CID 3659710) is 2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile is N#CCSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1Cc1ccco1.
What is the InChIKey of 2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile?
The InChIKey is HPLQQFWHQIMGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O2S3/c19-8-10-26-17-20-15-14(16(23)21(17)11-13-7-4-9-24-13)27-18(25)22(15)12-5-2-1-3-6-12/h1-7,9H,10-11H2.
What are the key properties of 2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile?
2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile has a molecular weight of 412.52 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 3659710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).