methyl 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C21H18ClNO4S2 — CID 6530230

IUPACmethyl 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)SC1=S
InChIInChI=1S/C21H18ClNO4S2/c1-13(20(25)26-2)23-19(24)18(29-21(23)28)11-14-7-9-16(10-8-14)27-12-15-5-3-4-6-17(15)22/h3-11,13H,12H2,1-2H3/b18-11-
InChIKeyOFQAEYCVUHQPGH-WQRHYEAKSA-N
MW447.97 g/mol
LogP4.68
Rot. Bonds6

About methyl 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

methyl 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 6530230) has the molecular formula C21H18ClNO4S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
PubChem CID6530230
Molecular FormulaC21H18ClNO4S2
Molecular Weight447.97 g/mol
Exact Mass447.04
IUPAC Namemethyl 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)SC1=S
InChIInChI=1S/C21H18ClNO4S2/c1-13(20(25)26-2)23-19(24)18(29-21(23)28)11-14-7-9-16(10-8-14)27-12-15-5-3-4-6-17(15)22/h3-11,13H,12H2,1-2H3/b18-11-
InChIKeyOFQAEYCVUHQPGH-WQRHYEAKSA-N
XLogP4.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl (2R)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 1401520
methyl 2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 3770940
methyl 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19176626
2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6528219
methyl 2-[(5E)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197939
methyl (2S)-2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126072502
5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3882999
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19176643
N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19176628
butyl 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19182560
4-[[3-(1-methoxy-1-oxopropan-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 3599137
(5Z)-3-(4-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19176641

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 6530230) is methyl 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is COC(=O)C(C)N1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)SC1=S.
What is the InChIKey of methyl 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is OFQAEYCVUHQPGH-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H18ClNO4S2/c1-13(20(25)26-2)23-19(24)18(29-21(23)28)11-14-7-9-16(10-8-14)27-12-15-5-3-4-6-17(15)22/h3-11,13H,12H2,1-2H3/b18-11-.
What are the key properties of methyl 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
methyl 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 447.97 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 6530230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).