5-(chloromethyl)-6-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C20H15ClFN3O3S2 — CID 177381035

IUPAC5-(chloromethyl)-6-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(OC)c(-n2c(CCl)nc3c(sc(=S)n3-c3ccc(F)cc3)c2=O)c1
InChIInChI=1S/C20H15ClFN3O3S2/c1-27-13-7-8-15(28-2)14(9-13)25-16(10-21)23-18-17(19(25)26)30-20(29)24(18)12-5-3-11(22)4-6-12/h3-9H,10H2,1-2H3
InChIKeyDJJWJGGBRNAFPU-UHFFFAOYSA-N
MW463.94 g/mol
LogP4.86
Rot. Bonds5

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

5-(chloromethyl)-6-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 177381035) has the molecular formula C20H15ClFN3O3S2 and a molecular weight of 463.94 g/mol. Its IUPAC name is 5-(chloromethyl)-6-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(chloromethyl)-6-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID177381035
Molecular FormulaC20H15ClFN3O3S2
Molecular Weight463.94 g/mol
Exact Mass463.02
IUPAC Name5-(chloromethyl)-6-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(OC)c(-n2c(CCl)nc3c(sc(=S)n3-c3ccc(F)cc3)c2=O)c1
InChIInChI=1S/C20H15ClFN3O3S2/c1-27-13-7-8-15(28-2)14(9-13)25-16(10-21)23-18-17(19(25)26)30-20(29)24(18)12-5-3-11(22)4-6-12/h3-9H,10H2,1-2H3
InChIKeyDJJWJGGBRNAFPU-UHFFFAOYSA-N
XLogP4.86
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-6-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(chloromethyl)-6-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 177381035) is 5-(chloromethyl)-6-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(chloromethyl)-6-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(chloromethyl)-6-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1ccc(OC)c(-n2c(CCl)nc3c(sc(=S)n3-c3ccc(F)cc3)c2=O)c1.
What is the InChIKey of 5-(chloromethyl)-6-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is DJJWJGGBRNAFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O3S2/c1-27-13-7-8-15(28-2)14(9-13)25-16(10-21)23-18-17(19(25)26)30-20(29)24(18)12-5-3-11(22)4-6-12/h3-9H,10H2,1-2H3.
What are the key properties of 5-(chloromethyl)-6-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-(chloromethyl)-6-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 463.94 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-6-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 177381035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).