5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C21H15BrF3N3O4S2 — CID 177381039

IUPAC5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3ccc(OC(F)(F)F)cc3)c2=O)c1
InChIInChI=1S/C21H15BrF3N3O4S2/c1-30-13-7-8-15(31-2)14(9-13)28-16(10-22)26-18-17(19(28)29)34-20(33)27(18)11-3-5-12(6-4-11)32-21(23,24)25/h3-9H,10H2,1-2H3
InChIKeyQWGXECVTLVNAIC-UHFFFAOYSA-N
MW574.40 g/mol
LogP5.78
Rot. Bonds6

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

5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 177381039) has the molecular formula C21H15BrF3N3O4S2 and a molecular weight of 574.40 g/mol. Its IUPAC name is 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID177381039
Molecular FormulaC21H15BrF3N3O4S2
Molecular Weight574.40 g/mol
Exact Mass572.96
IUPAC Name5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3ccc(OC(F)(F)F)cc3)c2=O)c1
InChIInChI=1S/C21H15BrF3N3O4S2/c1-30-13-7-8-15(31-2)14(9-13)28-16(10-22)26-18-17(19(28)29)34-20(33)27(18)11-3-5-12(6-4-11)32-21(23,24)25/h3-9H,10H2,1-2H3
InChIKeyQWGXECVTLVNAIC-UHFFFAOYSA-N
XLogP5.78
TPSA67.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.40
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 177381039) is 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3ccc(OC(F)(F)F)cc3)c2=O)c1.
What is the InChIKey of 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is QWGXECVTLVNAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF3N3O4S2/c1-30-13-7-8-15(31-2)14(9-13)28-16(10-22)26-18-17(19(28)29)34-20(33)27(18)11-3-5-12(6-4-11)32-21(23,24)25/h3-9H,10H2,1-2H3.
What are the key properties of 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 574.40 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 177381039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).