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

C21H18BrN3O3S2 — CID 177381040

IUPAC5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3ccc(C)cc3)c2=O)c1
InChIInChI=1S/C21H18BrN3O3S2/c1-12-4-6-13(7-5-12)24-19-18(30-21(24)29)20(26)25(17(11-22)23-19)15-10-14(27-2)8-9-16(15)28-3/h4-10H,11H2,1-3H3
InChIKeyMEYBPNAEXUYREH-UHFFFAOYSA-N
MW504.43 g/mol
LogP5.19
Rot. Bonds5

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

5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 177381040) has the molecular formula C21H18BrN3O3S2 and a molecular weight of 504.43 g/mol. Its IUPAC name is 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID177381040
Molecular FormulaC21H18BrN3O3S2
Molecular Weight504.43 g/mol
Exact Mass503.00
IUPAC Name5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3ccc(C)cc3)c2=O)c1
InChIInChI=1S/C21H18BrN3O3S2/c1-12-4-6-13(7-5-12)24-19-18(30-21(24)29)20(26)25(17(11-22)23-19)15-10-14(27-2)8-9-16(15)28-3/h4-10H,11H2,1-3H3
InChIKeyMEYBPNAEXUYREH-UHFFFAOYSA-N
XLogP5.19
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.43
LogP ≤ 55.19
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-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 177381040) is 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3ccc(C)cc3)c2=O)c1.
What is the InChIKey of 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is MEYBPNAEXUYREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O3S2/c1-12-4-6-13(7-5-12)24-19-18(30-21(24)29)20(26)25(17(11-22)23-19)15-10-14(27-2)8-9-16(15)28-3/h4-10H,11H2,1-3H3.
What are the key properties of 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 504.43 g/mol, XLogP of 5.19, 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-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 177381040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).