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

C21H19NO6S2 — CID 2791184

IUPACmethyl 4-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)SC2=S)cc1
InChIInChI=1S/C21H19NO6S2/c1-25-15-9-12(10-16(26-2)18(15)27-3)11-17-19(23)22(21(29)30-17)14-7-5-13(6-8-14)20(24)28-4/h5-11H,1-4H3
InChIKeyQYQCSCQPHGPTHW-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.90
Rot. Bonds6

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

methyl 4-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate (PubChem CID 2791184) has the molecular formula C21H19NO6S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is methyl 4-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate
PubChem CID2791184
Molecular FormulaC21H19NO6S2
Molecular Weight445.52 g/mol
Exact Mass445.07
IUPAC Namemethyl 4-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)SC2=S)cc1
InChIInChI=1S/C21H19NO6S2/c1-25-15-9-12(10-16(26-2)18(15)27-3)11-17-19(23)22(21(29)30-17)14-7-5-13(6-8-14)20(24)28-4/h5-11H,1-4H3
InChIKeyQYQCSCQPHGPTHW-UHFFFAOYSA-N
XLogP3.90
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19173966
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
methyl 4-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 1324921
methyl 4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 1323739
ethyl 4-[5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 1383963
4-[(Z)-[3-(4-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenolate
CID 54725482
(5Z)-3-(4-bromophenyl)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355448
4-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2769892
(5E)-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2021205
(5Z)-3-(4-ethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528379
methyl 4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzoate
CID 19170019

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate?
The IUPAC name of methyl 4-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate (CID 2791184) is methyl 4-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate?
The canonical SMILES for methyl 4-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate is COC(=O)c1ccc(N2C(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)SC2=S)cc1.
What is the InChIKey of methyl 4-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate?
The InChIKey is QYQCSCQPHGPTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S2/c1-25-15-9-12(10-16(26-2)18(15)27-3)11-17-19(23)22(21(29)30-17)14-7-5-13(6-8-14)20(24)28-4/h5-11H,1-4H3.
What are the key properties of methyl 4-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate?
methyl 4-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 445.52 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 2791184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).