2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C19H20N4O5S2 — CID 43863289

IUPAC2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=C2/S/C(=N/c3nnc(CC)s3)N(C)C2=O)ccc1OCC(=O)O
InChIInChI=1S/C19H20N4O5S2/c1-4-15-21-22-18(30-15)20-19-23(3)17(26)14(29-19)9-11-6-7-12(28-10-16(24)25)13(8-11)27-5-2/h6-9H,4-5,10H2,1-3H3,(H,24,25)/b14-9+,20-19+
InChIKeyIHOOIHIELKREKP-XKQAOIBWSA-N
MW448.53 g/mol
LogP3.20
Rot. Bonds8

About 2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 43863289) has the molecular formula C19H20N4O5S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID43863289
Molecular FormulaC19H20N4O5S2
Molecular Weight448.53 g/mol
Exact Mass448.09
IUPAC Name2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=C2/S/C(=N/c3nnc(CC)s3)N(C)C2=O)ccc1OCC(=O)O
InChIInChI=1S/C19H20N4O5S2/c1-4-15-21-22-18(30-15)20-19-23(3)17(26)14(29-19)9-11-6-7-12(28-10-16(24)25)13(8-11)27-5-2/h6-9H,4-5,10H2,1-3H3,(H,24,25)/b14-9+,20-19+
InChIKeyIHOOIHIELKREKP-XKQAOIBWSA-N
XLogP3.20
TPSA114.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43863617
2-[2-ethoxy-4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43863441
2-[4-[[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231974
5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 2936569
2-[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid
CID 124553520
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485816
(5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 1228744
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9486781
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1233236
(2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844216
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485057
3-[[5-[[4-(carboxymethoxy)-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764692

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 43863289) is 2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is CCOc1cc(/C=C2/S/C(=N/c3nnc(CC)s3)N(C)C2=O)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is IHOOIHIELKREKP-XKQAOIBWSA-N. The full InChI is InChI=1S/C19H20N4O5S2/c1-4-15-21-22-18(30-15)20-19-23(3)17(26)14(29-19)9-11-6-7-12(28-10-16(24)25)13(8-11)27-5-2/h6-9H,4-5,10H2,1-3H3,(H,24,25)/b14-9+,20-19+.
What are the key properties of 2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 448.53 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 43863289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).