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

C20H15BrN4O5S2 — CID 177381038

IUPAC5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3ccc([N+](=O)[O-])cc3)c2=O)c1
InChIInChI=1S/C20H15BrN4O5S2/c1-29-13-7-8-15(30-2)14(9-13)24-16(10-21)22-18-17(19(24)26)32-20(31)23(18)11-3-5-12(6-4-11)25(27)28/h3-9H,10H2,1-2H3
InChIKeyGLQJDBLPBVEAJX-UHFFFAOYSA-N
MW535.40 g/mol
LogP4.79
Rot. Bonds6

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

5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 177381038) has the molecular formula C20H15BrN4O5S2 and a molecular weight of 535.40 g/mol. Its IUPAC name is 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID177381038
Molecular FormulaC20H15BrN4O5S2
Molecular Weight535.40 g/mol
Exact Mass533.97
IUPAC Name5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3ccc([N+](=O)[O-])cc3)c2=O)c1
InChIInChI=1S/C20H15BrN4O5S2/c1-29-13-7-8-15(30-2)14(9-13)24-16(10-21)22-18-17(19(24)26)32-20(31)23(18)11-3-5-12(6-4-11)25(27)28/h3-9H,10H2,1-2H3
InChIKeyGLQJDBLPBVEAJX-UHFFFAOYSA-N
XLogP4.79
TPSA101.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.40
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 177381038) is 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)-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-nitrophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3ccc([N+](=O)[O-])cc3)c2=O)c1.
What is the InChIKey of 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is GLQJDBLPBVEAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O5S2/c1-29-13-7-8-15(30-2)14(9-13)24-16(10-21)22-18-17(19(24)26)32-20(31)23(18)11-3-5-12(6-4-11)25(27)28/h3-9H,10H2,1-2H3.
What are the key properties of 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 535.40 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 177381038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).