2-[(5Z)-4-oxo-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C13H7NO5S2 — CID 2146103

IUPAC2-[(5Z)-4-oxo-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C2/OC(=O)c3ccccc32)SC1=S
InChIInChI=1S/C13H7NO5S2/c15-8(16)5-14-11(17)10(21-13(14)20)9-6-3-1-2-4-7(6)12(18)19-9/h1-4H,5H2,(H,15,16)/b10-9-
InChIKeyAMZQKFHMGHQECY-KTKRTIGZSA-N
MW321.34 g/mol
LogP1.47
Rot. Bonds2

About 2-[(5Z)-4-oxo-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-4-oxo-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 2146103) has the molecular formula C13H7NO5S2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-4-oxo-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID2146103
Molecular FormulaC13H7NO5S2
Molecular Weight321.34 g/mol
Exact Mass320.98
IUPAC Name2-[(5Z)-4-oxo-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C2/OC(=O)c3ccccc32)SC1=S
InChIInChI=1S/C13H7NO5S2/c15-8(16)5-14-11(17)10(21-13(14)20)9-6-3-1-2-4-7(6)12(18)19-9/h1-4H,5H2,(H,15,16)/b10-9-
InChIKeyAMZQKFHMGHQECY-KTKRTIGZSA-N
XLogP1.47
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5Z)-4-oxo-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-4-oxo-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 2146103) is 2-[(5Z)-4-oxo-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-4-oxo-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-4-oxo-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C2/OC(=O)c3ccccc32)SC1=S.
What is the InChIKey of 2-[(5Z)-4-oxo-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is AMZQKFHMGHQECY-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H7NO5S2/c15-8(16)5-14-11(17)10(21-13(14)20)9-6-3-1-2-4-7(6)12(18)19-9/h1-4H,5H2,(H,15,16)/b10-9-.
What are the key properties of 2-[(5Z)-4-oxo-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-4-oxo-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 321.34 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-4-oxo-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 2146103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).