3-(4-ethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidine-5-thiolate

C13H10N3OS3- — CID 135733013

IUPAC3-(4-ethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidine-5-thiolate
SMILESCCc1ccc(-n2c(=S)sc3c(=O)[nH]c([S-])nc32)cc1
InChIInChI=1S/C13H11N3OS3/c1-2-7-3-5-8(6-4-7)16-10-9(20-13(16)19)11(17)15-12(18)14-10/h3-6H,2H2,1H3,(H2,14,15,17,18)/p-1
InChIKeyAMIIEVLVAJBSLE-UHFFFAOYSA-M
MW320.44 g/mol
LogP2.97
Rot. Bonds2

About 3-(4-ethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidine-5-thiolate

3-(4-ethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidine-5-thiolate (PubChem CID 135733013) has the molecular formula C13H10N3OS3- and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidine-5-thiolate.

Molecular Properties

Compound Name3-(4-ethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidine-5-thiolate
PubChem CID135733013
Molecular FormulaC13H10N3OS3-
Molecular Weight320.44 g/mol
Exact Mass320.00
IUPAC Name3-(4-ethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidine-5-thiolate
SMILESCCc1ccc(-n2c(=S)sc3c(=O)[nH]c([S-])nc32)cc1
InChIInChI=1S/C13H11N3OS3/c1-2-7-3-5-8(6-4-7)16-10-9(20-13(16)19)11(17)15-12(18)14-10/h3-6H,2H2,1H3,(H2,14,15,17,18)/p-1
InChIKeyAMIIEVLVAJBSLE-UHFFFAOYSA-M
XLogP2.97
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidine-5-thiolate?
The IUPAC name of 3-(4-ethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidine-5-thiolate (CID 135733013) is 3-(4-ethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidine-5-thiolate.
What is the SMILES notation for 3-(4-ethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidine-5-thiolate?
The canonical SMILES for 3-(4-ethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidine-5-thiolate is CCc1ccc(-n2c(=S)sc3c(=O)[nH]c([S-])nc32)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidine-5-thiolate?
The InChIKey is AMIIEVLVAJBSLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11N3OS3/c1-2-7-3-5-8(6-4-7)16-10-9(20-13(16)19)11(17)15-12(18)14-10/h3-6H,2H2,1H3,(H2,14,15,17,18)/p-1.
What are the key properties of 3-(4-ethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidine-5-thiolate?
3-(4-ethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidine-5-thiolate has a molecular weight of 320.44 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidine-5-thiolate is sourced from PubChem (CID 135733013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).