3-[4-[(E)-[(2E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

C18H17N3O4S2 — CID 43862163

IUPAC3-[4-[(E)-[(2E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCc1csc(/N=C2/S/C(=C/c3ccc(OCCC(=O)O)cc3)C(=O)N2C)n1
InChIInChI=1S/C18H17N3O4S2/c1-11-10-26-17(19-11)20-18-21(2)16(24)14(27-18)9-12-3-5-13(6-4-12)25-8-7-15(22)23/h3-6,9-10H,7-8H2,1-2H3,(H,22,23)/b14-9+,20-18+
InChIKeyKIZPEHZSKKMBQP-QECFJDBTSA-N
MW403.49 g/mol
LogP3.54
Rot. Bonds6

About 3-[4-[(E)-[(2E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

3-[4-[(E)-[(2E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 43862163) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 3-[4-[(E)-[(2E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-[(2E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID43862163
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Name3-[4-[(E)-[(2E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCc1csc(/N=C2/S/C(=C/c3ccc(OCCC(=O)O)cc3)C(=O)N2C)n1
InChIInChI=1S/C18H17N3O4S2/c1-11-10-26-17(19-11)20-18-21(2)16(24)14(27-18)9-12-3-5-13(6-4-12)25-8-7-15(22)23/h3-6,9-10H,7-8H2,1-2H3,(H,22,23)/b14-9+,20-18+
InChIKeyKIZPEHZSKKMBQP-QECFJDBTSA-N
XLogP3.54
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-[4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862158
2-[4-[(E)-[(2E)-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 43861826
(2E,5Z)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18844746
4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208090
4-[[(5E)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 124654025
(2E,5Z)-3-methyl-5-[(2-methylphenyl)methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18844682
2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27435233
(2E,5Z)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18845779
(2E,5Z)-3-methyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844210
(5E)-3-methyl-2-(2-methylphenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486785
(5E)-2-(2-fluorophenyl)imino-3-methyl-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9485551
2-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 3411571

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-[(2E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-[(E)-[(2E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 43862163) is 3-[4-[(E)-[(2E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-[(2E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[(E)-[(2E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is Cc1csc(/N=C2/S/C(=C/c3ccc(OCCC(=O)O)cc3)C(=O)N2C)n1.
What is the InChIKey of 3-[4-[(E)-[(2E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is KIZPEHZSKKMBQP-QECFJDBTSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-11-10-26-17(19-11)20-18-21(2)16(24)14(27-18)9-12-3-5-13(6-4-12)25-8-7-15(22)23/h3-6,9-10H,7-8H2,1-2H3,(H,22,23)/b14-9+,20-18+.
What are the key properties of 3-[4-[(E)-[(2E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
3-[4-[(E)-[(2E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 403.49 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-[(2E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 43862163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).