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

C17H12FN3O5S2 — CID 27424721

IUPAC2-[2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3F)C2=O)n1
InChIInChI=1S/C17H12FN3O5S2/c18-11-4-2-1-3-9(11)5-12-15(25)21(17(26)28-12)7-13(22)20-16-19-10(8-27-16)6-14(23)24/h1-5,8H,6-7H2,(H,23,24)(H,19,20,22)/b12-5-
InChIKeySWHXMRSGQXUNPN-XGICHPGQSA-N
MW421.43 g/mol
LogP2.58
Rot. Bonds6

About 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

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 (PubChem CID 27424721) has the molecular formula C17H12FN3O5S2 and a molecular weight of 421.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID27424721
Molecular FormulaC17H12FN3O5S2
Molecular Weight421.43 g/mol
Exact Mass421.02
IUPAC Name2-[2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3F)C2=O)n1
InChIInChI=1S/C17H12FN3O5S2/c18-11-4-2-1-3-9(11)5-12-15(25)21(17(26)28-12)7-13(22)20-16-19-10(8-27-16)6-14(23)24/h1-5,8H,6-7H2,(H,23,24)(H,19,20,22)/b12-5-
InChIKeySWHXMRSGQXUNPN-XGICHPGQSA-N
XLogP2.58
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 27424857
N-(4-chlorophenyl)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 16632000
N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 124654409
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 18777107
methyl 2-chloro-5-[[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126167480
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 24555118
2-[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 126357324
4-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 1364276
2-[(5E)-5-[(2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124654317
2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 1382338
2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 6225863
N-naphthalen-1-yl-2-[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126367216

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)Cc1csc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3F)C2=O)n1.
What is the InChIKey of 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?
The InChIKey is SWHXMRSGQXUNPN-XGICHPGQSA-N. The full InChI is InChI=1S/C17H12FN3O5S2/c18-11-4-2-1-3-9(11)5-12-15(25)21(17(26)28-12)7-13(22)20-16-19-10(8-27-16)6-14(23)24/h1-5,8H,6-7H2,(H,23,24)(H,19,20,22)/b12-5-.
What are the key properties of 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?
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 has a molecular weight of 421.43 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 27424721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).