methyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

C21H19NO5S2 — CID 19197757

IUPACmethyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1C(=O)/C(=C/c2ccc(OC)c(OC)c2)SC1=S
InChIInChI=1S/C21H19NO5S2/c1-25-15-10-9-13(11-16(15)26-2)12-17-19(23)22(21(28)29-17)18(20(24)27-3)14-7-5-4-6-8-14/h4-12,18H,1-3H3/b17-12-
InChIKeyNUELJLCXXZPXKA-ATVHPVEESA-N
MW429.52 g/mol
LogP3.82
Rot. Bonds6

About methyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

methyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 19197757) has the molecular formula C21H19NO5S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
PubChem CID19197757
Molecular FormulaC21H19NO5S2
Molecular Weight429.52 g/mol
Exact Mass429.07
IUPAC Namemethyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1C(=O)/C(=C/c2ccc(OC)c(OC)c2)SC1=S
InChIInChI=1S/C21H19NO5S2/c1-25-15-10-9-13(11-16(15)26-2)12-17-19(23)22(21(28)29-17)18(20(24)27-3)14-7-5-4-6-8-14/h4-12,18H,1-3H3/b17-12-
InChIKeyNUELJLCXXZPXKA-ATVHPVEESA-N
XLogP3.82
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.82
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 2-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197788
methyl 2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197789
methyl 2-[(5E)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197753
propyl 2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198222
methyl 2-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197945
2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 3957825
2-[(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 20850096
2-[(5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 6027693
(2S)-2-[(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 34926012
(2R)-2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 98171617
2-[(5E)-5-[[3-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197631
propyl 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198409

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 19197757) is methyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is COC(=O)C(c1ccccc1)N1C(=O)/C(=C/c2ccc(OC)c(OC)c2)SC1=S.
What is the InChIKey of methyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?
The InChIKey is NUELJLCXXZPXKA-ATVHPVEESA-N. The full InChI is InChI=1S/C21H19NO5S2/c1-25-15-10-9-13(11-16(15)26-2)12-17-19(23)22(21(28)29-17)18(20(24)27-3)14-7-5-4-6-8-14/h4-12,18H,1-3H3/b17-12-.
What are the key properties of methyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?
methyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 429.52 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 19197757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).