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

C15H13N3O3S3 — CID 135468395

IUPACethyl 2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C15H13N3O3S3/c1-2-21-10(19)8-23-14-16-12-11(13(20)17-14)24-15(22)18(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,16,17,20)
InChIKeyGMCYFEQRZKIATC-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.16
Rot. Bonds5

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

ethyl 2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetate (PubChem CID 135468395) has the molecular formula C15H13N3O3S3 and a molecular weight of 379.49 g/mol. Its IUPAC name is ethyl 2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetate
PubChem CID135468395
Molecular FormulaC15H13N3O3S3
Molecular Weight379.49 g/mol
Exact Mass379.01
IUPAC Nameethyl 2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C15H13N3O3S3/c1-2-21-10(19)8-23-14-16-12-11(13(20)17-14)24-15(22)18(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,16,17,20)
InChIKeyGMCYFEQRZKIATC-UHFFFAOYSA-N
XLogP3.16
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetate 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 ethyl 2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetate (CID 135468395) is ethyl 2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetate is CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetate?
The InChIKey is GMCYFEQRZKIATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S3/c1-2-21-10(19)8-23-14-16-12-11(13(20)17-14)24-15(22)18(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,16,17,20).
What are the key properties of ethyl 2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetate?
ethyl 2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetate has a molecular weight of 379.49 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetate is sourced from PubChem (CID 135468395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).