2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C19H14ClNO4S2 — CID 1325815

IUPAC2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)SC1=S
InChIInChI=1S/C19H14ClNO4S2/c20-14-7-5-12(6-8-14)11-25-15-4-2-1-3-13(15)9-16-18(24)21(10-17(22)23)19(26)27-16/h1-9H,10-11H2,(H,22,23)/b16-9+
InChIKeyMDXPBYIWHGNVSQ-CXUHLZMHSA-N
MW419.91 g/mol
LogP4.20
Rot. Bonds6

About 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 1325815) has the molecular formula C19H14ClNO4S2 and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID1325815
Molecular FormulaC19H14ClNO4S2
Molecular Weight419.91 g/mol
Exact Mass419.01
IUPAC Name2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)SC1=S
InChIInChI=1S/C19H14ClNO4S2/c20-14-7-5-12(6-8-14)11-25-15-4-2-1-3-13(15)9-16-18(24)21(10-17(22)23)19(26)27-16/h1-9H,10-11H2,(H,22,23)/b16-9+
InChIKeyMDXPBYIWHGNVSQ-CXUHLZMHSA-N
XLogP4.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 1325815) is 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)SC1=S.
What is the InChIKey of 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is MDXPBYIWHGNVSQ-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H14ClNO4S2/c20-14-7-5-12(6-8-14)11-25-15-4-2-1-3-13(15)9-16-18(24)21(10-17(22)23)19(26)27-16/h1-9H,10-11H2,(H,22,23)/b16-9+.
What are the key properties of 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 419.91 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 1325815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).