(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H19NO4S2 — CID 126336404

IUPAC(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1c(/C=C2\SC(=S)N(c3ccc(OC)cc3)C2=O)cccc1OC
InChIInChI=1S/C20H19NO4S2/c1-4-25-18-13(6-5-7-16(18)24-3)12-17-19(22)21(20(26)27-17)14-8-10-15(23-2)11-9-14/h5-12H,4H2,1-3H3/b17-12-
InChIKeyKHUAAJBKMCFKFU-ATVHPVEESA-N
MW401.51 g/mol
LogP4.51
Rot. Bonds6

About (5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126336404) has the molecular formula C20H19NO4S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126336404
Molecular FormulaC20H19NO4S2
Molecular Weight401.51 g/mol
Exact Mass401.08
IUPAC Name(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1c(/C=C2\SC(=S)N(c3ccc(OC)cc3)C2=O)cccc1OC
InChIInChI=1S/C20H19NO4S2/c1-4-25-18-13(6-5-7-16(18)24-3)12-17-19(22)21(20(26)27-17)14-8-10-15(23-2)11-9-14/h5-12H,4H2,1-3H3/b17-12-
InChIKeyKHUAAJBKMCFKFU-ATVHPVEESA-N
XLogP4.51
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.51
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

(5E)-3-(3-chloro-4-fluorophenyl)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126187753
(5Z)-5-[(2,5-diethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 134108785
5-[(2,3-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3668018
ethyl 2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 2297159
(5E)-3-(4-methoxyphenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871893
3-(4-butylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514400
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1390293
(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719673
2-[(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 9153000
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352202
2-[2-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126333164
(5Z)-3-(2,4-dimethoxyphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528108

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126336404) is (5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1c(/C=C2\SC(=S)N(c3ccc(OC)cc3)C2=O)cccc1OC.
What is the InChIKey of (5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KHUAAJBKMCFKFU-ATVHPVEESA-N. The full InChI is InChI=1S/C20H19NO4S2/c1-4-25-18-13(6-5-7-16(18)24-3)12-17-19(22)21(20(26)27-17)14-8-10-15(23-2)11-9-14/h5-12H,4H2,1-3H3/b17-12-.
What are the key properties of (5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 401.51 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126336404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).