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

C20H16BrN3O3S2 — CID 177381033

IUPAC5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3ccccc3)c2=O)c1
InChIInChI=1S/C20H16BrN3O3S2/c1-26-13-8-9-15(27-2)14(10-13)24-16(11-21)22-18-17(19(24)25)29-20(28)23(18)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyQCHVTYDBJMQUPR-UHFFFAOYSA-N
MW490.40 g/mol
LogP4.88
Rot. Bonds5

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

5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 177381033) has the molecular formula C20H16BrN3O3S2 and a molecular weight of 490.40 g/mol. Its IUPAC name is 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID177381033
Molecular FormulaC20H16BrN3O3S2
Molecular Weight490.40 g/mol
Exact Mass488.98
IUPAC Name5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3ccccc3)c2=O)c1
InChIInChI=1S/C20H16BrN3O3S2/c1-26-13-8-9-15(27-2)14(10-13)24-16(11-21)22-18-17(19(24)25)29-20(28)23(18)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyQCHVTYDBJMQUPR-UHFFFAOYSA-N
XLogP4.88
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 54.88
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 177381033) is 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3ccccc3)c2=O)c1.
What is the InChIKey of 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is QCHVTYDBJMQUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O3S2/c1-26-13-8-9-15(27-2)14(10-13)24-16(11-21)22-18-17(19(24)25)29-20(28)23(18)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3.
What are the key properties of 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 490.40 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 177381033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).