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

C19H13BrClNO4S2 — CID 1326684

IUPAC2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2)SC1=S
InChIInChI=1S/C19H13BrClNO4S2/c20-13-3-6-15(26-10-11-1-4-14(21)5-2-11)12(7-13)8-16-18(25)22(9-17(23)24)19(27)28-16/h1-8H,9-10H2,(H,23,24)/b16-8+
InChIKeyMLYJQALAWVQLEE-LZYBPNLTSA-N
MW498.81 g/mol
LogP4.97
Rot. Bonds6

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

2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 1326684) has the molecular formula C19H13BrClNO4S2 and a molecular weight of 498.81 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID1326684
Molecular FormulaC19H13BrClNO4S2
Molecular Weight498.81 g/mol
Exact Mass496.92
IUPAC Name2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2)SC1=S
InChIInChI=1S/C19H13BrClNO4S2/c20-13-3-6-15(26-10-11-1-4-14(21)5-2-11)12(7-13)8-16-18(25)22(9-17(23)24)19(27)28-16/h1-8H,9-10H2,(H,23,24)/b16-8+
InChIKeyMLYJQALAWVQLEE-LZYBPNLTSA-N
XLogP4.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.81
LogP ≤ 54.97
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2294146
(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126225828
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126275476
4-[(5E)-5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199148
2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1250049
(5Z)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126352527
3-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 5046213
2-[5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2902925
butyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19183325
2-[5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4123092
(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870986
4-[[4-bromo-2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126195250

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 1326684) is 2-[(5E)-5-[[5-bromo-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-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[[5-bromo-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\c2cc(Br)ccc2OCc2ccc(Cl)cc2)SC1=S.
What is the InChIKey of 2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is MLYJQALAWVQLEE-LZYBPNLTSA-N. The full InChI is InChI=1S/C19H13BrClNO4S2/c20-13-3-6-15(26-10-11-1-4-14(21)5-2-11)12(7-13)8-16-18(25)22(9-17(23)24)19(27)28-16/h1-8H,9-10H2,(H,23,24)/b16-8+.
What are the key properties of 2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 498.81 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 1326684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).