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

C18H13NO3S2 — CID 18839120

IUPAC2-[4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2C(=O)/C(=C/c3ccccc3)SC2=S)cc1
InChIInChI=1S/C18H13NO3S2/c20-16(21)11-13-6-8-14(9-7-13)19-17(22)15(24-18(19)23)10-12-4-2-1-3-5-12/h1-10H,11H2,(H,20,21)/b15-10-
InChIKeyIADLPMMOHYUQOB-GDNBJRDFSA-N
MW355.44 g/mol
LogP3.72
Rot. Bonds4

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

2-[4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid (PubChem CID 18839120) has the molecular formula C18H13NO3S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
PubChem CID18839120
Molecular FormulaC18H13NO3S2
Molecular Weight355.44 g/mol
Exact Mass355.03
IUPAC Name2-[4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2C(=O)/C(=C/c3ccccc3)SC2=S)cc1
InChIInChI=1S/C18H13NO3S2/c20-16(21)11-13-6-8-14(9-7-13)19-17(22)15(24-18(19)23)10-12-4-2-1-3-5-12/h1-10H,11H2,(H,20,21)/b15-10-
InChIKeyIADLPMMOHYUQOB-GDNBJRDFSA-N
XLogP3.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.72
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-[4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid (CID 18839120) is 2-[4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid is O=C(O)Cc1ccc(N2C(=O)/C(=C/c3ccccc3)SC2=S)cc1.
What is the InChIKey of 2-[4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid?
The InChIKey is IADLPMMOHYUQOB-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H13NO3S2/c20-16(21)11-13-6-8-14(9-7-13)19-17(22)15(24-18(19)23)10-12-4-2-1-3-5-12/h1-10H,11H2,(H,20,21)/b15-10-.
What are the key properties of 2-[4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid?
2-[4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid has a molecular weight of 355.44 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid is sourced from PubChem (CID 18839120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).