6-[(E)-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid

C18H17N3O5S2 — CID 43861803

IUPAC6-[(E)-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
SMILESCCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2C(=O)O)S/C1=N/c1nccs1
InChIInChI=1S/C18H17N3O5S2/c1-4-21-15(22)12(28-18(21)20-17-19-7-8-27-17)9-10-5-6-11(25-2)14(26-3)13(10)16(23)24/h5-9H,4H2,1-3H3,(H,23,24)/b12-9+,20-18+
InChIKeyMWYOKNOBYNPLKC-ABMJUWQSSA-N
MW419.48 g/mol
LogP3.48
Rot. Bonds6

About 6-[(E)-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid

6-[(E)-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid (PubChem CID 43861803) has the molecular formula C18H17N3O5S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is 6-[(E)-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name6-[(E)-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
PubChem CID43861803
Molecular FormulaC18H17N3O5S2
Molecular Weight419.48 g/mol
Exact Mass419.06
IUPAC Name6-[(E)-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
SMILESCCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2C(=O)O)S/C1=N/c1nccs1
InChIInChI=1S/C18H17N3O5S2/c1-4-21-15(22)12(28-18(21)20-17-19-7-8-27-17)9-10-5-6-11(25-2)14(26-3)13(10)16(23)24/h5-9H,4H2,1-3H3,(H,23,24)/b12-9+,20-18+
InChIKeyMWYOKNOBYNPLKC-ABMJUWQSSA-N
XLogP3.48
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-3-ethyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844299
6-[(E)-[(2E)-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
CID 43861806
(2E,5Z)-3-ethyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844353
6-[(E)-[3-(ethylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
CID 122712814
2,3-dimethoxy-6-[(E)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27410998
methyl 4-[[5-[(2,3-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 1233341
(2E,5Z)-5-[(2-methoxyphenyl)methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844194
3-[[(5Z)-3-ethyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846344
4-[[(5E)-3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126067484
2-[2-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 43862538
2,3-dimethoxy-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 122714052
4-[[5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764918

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid?
The IUPAC name of 6-[(E)-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid (CID 43861803) is 6-[(E)-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid.
What is the SMILES notation for 6-[(E)-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid?
The canonical SMILES for 6-[(E)-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid is CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2C(=O)O)S/C1=N/c1nccs1.
What is the InChIKey of 6-[(E)-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid?
The InChIKey is MWYOKNOBYNPLKC-ABMJUWQSSA-N. The full InChI is InChI=1S/C18H17N3O5S2/c1-4-21-15(22)12(28-18(21)20-17-19-7-8-27-17)9-10-5-6-11(25-2)14(26-3)13(10)16(23)24/h5-9H,4H2,1-3H3,(H,23,24)/b12-9+,20-18+.
What are the key properties of 6-[(E)-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid?
6-[(E)-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid has a molecular weight of 419.48 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 43861803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).