2-[(5E)-5-(6,7-dihydrothieno[2,3-b]pyrazin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C12H9N3O3S3 — CID 87309133

IUPAC2-[(5E)-5-(6,7-dihydrothieno[2,3-b]pyrazin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\C2Cc3nccnc3S2)SC1=S
InChIInChI=1S/C12H9N3O3S3/c16-9(17)5-15-11(18)8(21-12(15)19)4-6-3-7-10(20-6)14-2-1-13-7/h1-2,4,6H,3,5H2,(H,16,17)/b8-4+
InChIKeyDJXFPOXVENPJBF-XBXARRHUSA-N
MW339.42 g/mol
LogP1.32
Rot. Bonds3

About 2-[(5E)-5-(6,7-dihydrothieno[2,3-b]pyrazin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-(6,7-dihydrothieno[2,3-b]pyrazin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 87309133) has the molecular formula C12H9N3O3S3 and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[(5E)-5-(6,7-dihydrothieno[2,3-b]pyrazin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-(6,7-dihydrothieno[2,3-b]pyrazin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID87309133
Molecular FormulaC12H9N3O3S3
Molecular Weight339.42 g/mol
Exact Mass338.98
IUPAC Name2-[(5E)-5-(6,7-dihydrothieno[2,3-b]pyrazin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\C2Cc3nccnc3S2)SC1=S
InChIInChI=1S/C12H9N3O3S3/c16-9(17)5-15-11(18)8(21-12(15)19)4-6-3-7-10(20-6)14-2-1-13-7/h1-2,4,6H,3,5H2,(H,16,17)/b8-4+
InChIKeyDJXFPOXVENPJBF-XBXARRHUSA-N
XLogP1.32
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-(6,7-dihydrothieno[2,3-b]pyrazin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-(6,7-dihydrothieno[2,3-b]pyrazin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 87309133) is 2-[(5E)-5-(6,7-dihydrothieno[2,3-b]pyrazin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-(6,7-dihydrothieno[2,3-b]pyrazin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-(6,7-dihydrothieno[2,3-b]pyrazin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C\C2Cc3nccnc3S2)SC1=S.
What is the InChIKey of 2-[(5E)-5-(6,7-dihydrothieno[2,3-b]pyrazin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is DJXFPOXVENPJBF-XBXARRHUSA-N. The full InChI is InChI=1S/C12H9N3O3S3/c16-9(17)5-15-11(18)8(21-12(15)19)4-6-3-7-10(20-6)14-2-1-13-7/h1-2,4,6H,3,5H2,(H,16,17)/b8-4+.
What are the key properties of 2-[(5E)-5-(6,7-dihydrothieno[2,3-b]pyrazin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-(6,7-dihydrothieno[2,3-b]pyrazin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 339.42 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-(6,7-dihydrothieno[2,3-b]pyrazin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 87309133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).