2-[2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid

C18H15N3O6S2 — CID 27424857

IUPAC2-[2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3nc(CC(=O)O)cs3)C2=O)c1
InChIInChI=1S/C18H15N3O6S2/c1-27-12-4-2-3-10(5-12)6-13-16(25)21(18(26)29-13)8-14(22)20-17-19-11(9-28-17)7-15(23)24/h2-6,9H,7-8H2,1H3,(H,23,24)(H,19,20,22)/b13-6-
InChIKeyINASJZOCZAGCQV-MLPAPPSSSA-N
MW433.47 g/mol
LogP2.45
Rot. Bonds7

About 2-[2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 27424857) has the molecular formula C18H15N3O6S2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-[2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID27424857
Molecular FormulaC18H15N3O6S2
Molecular Weight433.47 g/mol
Exact Mass433.04
IUPAC Name2-[2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3nc(CC(=O)O)cs3)C2=O)c1
InChIInChI=1S/C18H15N3O6S2/c1-27-12-4-2-3-10(5-12)6-13-16(25)21(18(26)29-13)8-14(22)20-17-19-11(9-28-17)7-15(23)24/h2-6,9H,7-8H2,1H3,(H,23,24)(H,19,20,22)/b13-6-
InChIKeyINASJZOCZAGCQV-MLPAPPSSSA-N
XLogP2.45
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 27424721
2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 126349779
N-(3-chloro-4-methoxyphenyl)-2-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3892748
2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 102130307
3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3710814
2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 2906339
2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 1213002
2-[(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 10831218
N-(2-methoxyphenyl)-2-[(5E)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126277471
tert-butyl 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490521
2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124665751
2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 2170826

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 27424857) is 2-[2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid is COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3nc(CC(=O)O)cs3)C2=O)c1.
What is the InChIKey of 2-[2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is INASJZOCZAGCQV-MLPAPPSSSA-N. The full InChI is InChI=1S/C18H15N3O6S2/c1-27-12-4-2-3-10(5-12)6-13-16(25)21(18(26)29-13)8-14(22)20-17-19-11(9-28-17)7-15(23)24/h2-6,9H,7-8H2,1H3,(H,23,24)(H,19,20,22)/b13-6-.
What are the key properties of 2-[2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 433.47 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 27424857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).