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

C19H13Cl2NO4S2 — CID 1361002

IUPAC2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)SC1=S
InChIInChI=1S/C19H13Cl2NO4S2/c20-13-4-3-12(15(21)8-13)10-26-14-5-1-11(2-6-14)7-16-18(25)22(9-17(23)24)19(27)28-16/h1-8H,9-10H2,(H,23,24)/b16-7+
InChIKeyNFUFOSAWMFIGLT-FRKPEAEDSA-N
MW454.36 g/mol
LogP4.86
Rot. Bonds6

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

2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 1361002) has the molecular formula C19H13Cl2NO4S2 and a molecular weight of 454.36 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID1361002
Molecular FormulaC19H13Cl2NO4S2
Molecular Weight454.36 g/mol
Exact Mass452.97
IUPAC Name2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)SC1=S
InChIInChI=1S/C19H13Cl2NO4S2/c20-13-4-3-12(15(21)8-13)10-26-14-5-1-11(2-6-14)7-16-18(25)22(9-17(23)24)19(27)28-16/h1-8H,9-10H2,(H,23,24)/b16-7+
InChIKeyNFUFOSAWMFIGLT-FRKPEAEDSA-N
XLogP4.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 54.86
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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Related Compounds

2-[5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2852831
(5Z)-3-(4-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650530
3-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6525905
4-chloro-N-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200629
(2S)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 70691245
1-(3,4-dichlorophenyl)-3-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
CID 126373706
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719850
2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126128955
2-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126260221
2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126171070
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
N-(2-bromophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126356911

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 1361002) is 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)SC1=S.
What is the InChIKey of 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is NFUFOSAWMFIGLT-FRKPEAEDSA-N. The full InChI is InChI=1S/C19H13Cl2NO4S2/c20-13-4-3-12(15(21)8-13)10-26-14-5-1-11(2-6-14)7-16-18(25)22(9-17(23)24)19(27)28-16/h1-8H,9-10H2,(H,23,24)/b16-7+.
What are the key properties of 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 454.36 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 1361002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).