methyl 4-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

C22H21NO5S2 — CID 19173966

IUPACmethyl 4-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC
InChIInChI=1S/C22H21NO5S2/c1-4-11-28-17-10-5-14(12-18(17)26-2)13-19-20(24)23(22(29)30-19)16-8-6-15(7-9-16)21(25)27-3/h5-10,12-13H,4,11H2,1-3H3/b19-13-
InChIKeyUGFYXHPRNSCRAI-UYRXBGFRSA-N
MW443.55 g/mol
LogP4.68
Rot. Bonds7

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

methyl 4-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (PubChem CID 19173966) has the molecular formula C22H21NO5S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is methyl 4-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
PubChem CID19173966
Molecular FormulaC22H21NO5S2
Molecular Weight443.55 g/mol
Exact Mass443.09
IUPAC Namemethyl 4-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC
InChIInChI=1S/C22H21NO5S2/c1-4-11-28-17-10-5-14(12-18(17)26-2)13-19-20(24)23(22(29)30-19)16-8-6-15(7-9-16)21(25)27-3/h5-10,12-13H,4,11H2,1-3H3/b19-13-
InChIKeyUGFYXHPRNSCRAI-UYRXBGFRSA-N
XLogP4.68
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate
CID 2791184
(5Z)-3-(4-ethylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136178
(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334847
ethyl 4-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174534
5-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3999139
(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355629
ethyl 3-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174554
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352202
4-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
CID 6206475
methyl 4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 7300012
methyl 4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 1383995
4-chloro-N-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200508

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The IUPAC name of methyl 4-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (CID 19173966) is methyl 4-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The canonical SMILES for methyl 4-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is CCCOc1ccc(/C=C2\SC(=S)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC.
What is the InChIKey of methyl 4-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The InChIKey is UGFYXHPRNSCRAI-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H21NO5S2/c1-4-11-28-17-10-5-14(12-18(17)26-2)13-19-20(24)23(22(29)30-19)16-8-6-15(7-9-16)21(25)27-3/h5-10,12-13H,4,11H2,1-3H3/b19-13-.
What are the key properties of methyl 4-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
methyl 4-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 443.55 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 19173966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).