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

C12H9NO3S2 — CID 1201131

IUPAC2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccccc2)SC1=S
InChIInChI=1S/C12H9NO3S2/c14-10(15)7-13-11(16)9(18-12(13)17)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,14,15)/b9-6-
InChIKeyCMANXDDFFAZWJR-TWGQIWQCSA-N
MW279.34 g/mol
LogP1.97
Rot. Bonds3

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

2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 1201131) has the molecular formula C12H9NO3S2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID1201131
Molecular FormulaC12H9NO3S2
Molecular Weight279.34 g/mol
Exact Mass279.00
IUPAC Name2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccccc2)SC1=S
InChIInChI=1S/C12H9NO3S2/c14-10(15)7-13-11(16)9(18-12(13)17)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,14,15)/b9-6-
InChIKeyCMANXDDFFAZWJR-TWGQIWQCSA-N
XLogP1.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 1201131) is 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2ccccc2)SC1=S.
What is the InChIKey of 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is CMANXDDFFAZWJR-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H9NO3S2/c14-10(15)7-13-11(16)9(18-12(13)17)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,14,15)/b9-6-.
What are the key properties of 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 1201131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).