(4R)-3-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,3-thiazolidine-4-carboxylate

C16H12FN2O4S3- — CID 7559598

IUPAC(4R)-3-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,3-thiazolidine-4-carboxylate
SMILESO=C([O-])[C@@H]1CSCN1C(=O)CN1C(=O)/C(=C/c2ccccc2F)SC1=S
InChIInChI=1S/C16H13FN2O4S3/c17-10-4-2-1-3-9(10)5-12-14(21)18(16(24)26-12)6-13(20)19-8-25-7-11(19)15(22)23/h1-5,11H,6-8H2,(H,22,23)/p-1/b12-5-/t11-/m0/s1
InChIKeySIQGVQZOBXUASX-KQDRGBMMSA-M
MW411.48 g/mol
LogP0.68
Rot. Bonds4

About (4R)-3-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,3-thiazolidine-4-carboxylate

(4R)-3-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 7559598) has the molecular formula C16H12FN2O4S3- and a molecular weight of 411.48 g/mol. Its IUPAC name is (4R)-3-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name(4R)-3-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,3-thiazolidine-4-carboxylate
PubChem CID7559598
Molecular FormulaC16H12FN2O4S3-
Molecular Weight411.48 g/mol
Exact Mass410.99
IUPAC Name(4R)-3-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,3-thiazolidine-4-carboxylate
SMILESO=C([O-])[C@@H]1CSCN1C(=O)CN1C(=O)/C(=C/c2ccccc2F)SC1=S
InChIInChI=1S/C16H13FN2O4S3/c17-10-4-2-1-3-9(10)5-12-14(21)18(16(24)26-12)6-13(20)19-8-25-7-11(19)15(22)23/h1-5,11H,6-8H2,(H,22,23)/p-1/b12-5-/t11-/m0/s1
InChIKeySIQGVQZOBXUASX-KQDRGBMMSA-M
XLogP0.68
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7641030
ethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1384013
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 3468293
(4S)-3-[2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 2268515
11-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514938
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2788534
1-[4-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-2-carboxylic acid
CID 4970434
(5E)-5-[(2-fluorophenyl)methylidene]-3-(piperidin-1-ium-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2244231
2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 16629473
4-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 1364276
(5E)-3-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7655191
2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16629136

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of (4R)-3-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,3-thiazolidine-4-carboxylate (CID 7559598) is (4R)-3-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for (4R)-3-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for (4R)-3-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,3-thiazolidine-4-carboxylate is O=C([O-])[C@@H]1CSCN1C(=O)CN1C(=O)/C(=C/c2ccccc2F)SC1=S.
What is the InChIKey of (4R)-3-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is SIQGVQZOBXUASX-KQDRGBMMSA-M. The full InChI is InChI=1S/C16H13FN2O4S3/c17-10-4-2-1-3-9(10)5-12-14(21)18(16(24)26-12)6-13(20)19-8-25-7-11(19)15(22)23/h1-5,11H,6-8H2,(H,22,23)/p-1/b12-5-/t11-/m0/s1.
What are the key properties of (4R)-3-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,3-thiazolidine-4-carboxylate?
(4R)-3-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 7559598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).