ethyl 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C17H19NO5S2 — CID 1401619

IUPACethyl 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)/C(=C\c2ccc(OCC)c(OC)c2)SC1=S
InChIInChI=1S/C17H19NO5S2/c1-4-22-12-7-6-11(8-13(12)21-3)9-14-16(20)18(17(24)25-14)10-15(19)23-5-2/h6-9H,4-5,10H2,1-3H3/b14-9+
InChIKeyKUWZCTWWUQNDPN-NTEUORMPSA-N
MW381.48 g/mol
LogP2.86
Rot. Bonds7

About ethyl 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

ethyl 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 1401619) has the molecular formula C17H19NO5S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
PubChem CID1401619
Molecular FormulaC17H19NO5S2
Molecular Weight381.48 g/mol
Exact Mass381.07
IUPAC Nameethyl 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)/C(=C\c2ccc(OCC)c(OC)c2)SC1=S
InChIInChI=1S/C17H19NO5S2/c1-4-22-12-7-6-11(8-13(12)21-3)9-14-16(20)18(17(24)25-14)10-15(19)23-5-2/h6-9H,4-5,10H2,1-3H3/b14-9+
InChIKeyKUWZCTWWUQNDPN-NTEUORMPSA-N
XLogP2.86
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.86
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

ethyl 2-[2-methoxy-4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 50873098
2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1327381
2-[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 50873273
pentyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 7655208
3-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6973586
3-butyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2831652
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910916
(5E)-3-butyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2260005
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2769999
propyl 2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 4119892
(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136280
ethyl 2-[2-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]ethylsulfanyl]acetate
CID 2917046

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 1401619) is ethyl 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)/C(=C\c2ccc(OCC)c(OC)c2)SC1=S.
What is the InChIKey of ethyl 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The InChIKey is KUWZCTWWUQNDPN-NTEUORMPSA-N. The full InChI is InChI=1S/C17H19NO5S2/c1-4-22-12-7-6-11(8-13(12)21-3)9-14-16(20)18(17(24)25-14)10-15(19)23-5-2/h6-9H,4-5,10H2,1-3H3/b14-9+.
What are the key properties of ethyl 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 381.48 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 1401619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).