ethyl 4-[[3-(3,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate

C19H19N3O4S3 — CID 135422435

IUPACethyl 4-[[3-(3,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc2c(sc(=S)n2-c2ccc(C)c(C)c2)c(=O)[nH]1
InChIInChI=1S/C19H19N3O4S3/c1-4-26-14(24)8-13(23)9-28-18-20-16-15(17(25)21-18)29-19(27)22(16)12-6-5-10(2)11(3)7-12/h5-7H,4,8-9H2,1-3H3,(H,20,21,25)
InChIKeyHWVNROCGWHZWDV-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.74
Rot. Bonds7

About ethyl 4-[[3-(3,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate

ethyl 4-[[3-(3,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate (PubChem CID 135422435) has the molecular formula C19H19N3O4S3 and a molecular weight of 449.58 g/mol. Its IUPAC name is ethyl 4-[[3-(3,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[3-(3,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate
PubChem CID135422435
Molecular FormulaC19H19N3O4S3
Molecular Weight449.58 g/mol
Exact Mass449.05
IUPAC Nameethyl 4-[[3-(3,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc2c(sc(=S)n2-c2ccc(C)c(C)c2)c(=O)[nH]1
InChIInChI=1S/C19H19N3O4S3/c1-4-26-14(24)8-13(23)9-28-18-20-16-15(17(25)21-18)29-19(27)22(16)12-6-5-10(2)11(3)7-12/h5-7H,4,8-9H2,1-3H3,(H,20,21,25)
InChIKeyHWVNROCGWHZWDV-UHFFFAOYSA-N
XLogP3.74
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(3,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[[3-(3,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate (CID 135422435) is ethyl 4-[[3-(3,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[[3-(3,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[[3-(3,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nc2c(sc(=S)n2-c2ccc(C)c(C)c2)c(=O)[nH]1.
What is the InChIKey of ethyl 4-[[3-(3,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate?
The InChIKey is HWVNROCGWHZWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S3/c1-4-26-14(24)8-13(23)9-28-18-20-16-15(17(25)21-18)29-19(27)22(16)12-6-5-10(2)11(3)7-12/h5-7H,4,8-9H2,1-3H3,(H,20,21,25).
What are the key properties of ethyl 4-[[3-(3,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate?
ethyl 4-[[3-(3,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate has a molecular weight of 449.58 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(3,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 135422435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).