(2S)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate

C19H13FNO3S2- — CID 7656772

IUPAC(2S)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
SMILESO=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccccc2F)SC1=S
InChIInChI=1S/C19H14FNO3S2/c20-14-9-5-4-8-13(14)11-16-17(22)21(19(25)26-16)15(18(23)24)10-12-6-2-1-3-7-12/h1-9,11,15H,10H2,(H,23,24)/p-1/b16-11-/t15-/m0/s1
InChIKeySYUMGYJBXUIHIZ-CNYBTUBUSA-M
MW386.45 g/mol
LogP2.39
Rot. Bonds5

About (2S)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate

(2S)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate (PubChem CID 7656772) has the molecular formula C19H13FNO3S2- and a molecular weight of 386.45 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
PubChem CID7656772
Molecular FormulaC19H13FNO3S2-
Molecular Weight386.45 g/mol
Exact Mass386.03
IUPAC Name(2S)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
SMILESO=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccccc2F)SC1=S
InChIInChI=1S/C19H14FNO3S2/c20-14-9-5-4-8-13(14)11-16-17(22)21(19(25)26-16)15(18(23)24)10-12-6-2-1-3-7-12/h1-9,11,15H,10H2,(H,23,24)/p-1/b16-11-/t15-/m0/s1
InChIKeySYUMGYJBXUIHIZ-CNYBTUBUSA-M
XLogP2.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2S)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 7656773
(2R)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
CID 7656134
2-[5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
CID 3273111
2-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 43861149
(2R)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
CID 7206485
2-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 45136493
(2S)-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
CID 7206510
(2S)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 7264994
2-[5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 4263996
(2R)-2-[(5Z)-5-[[3-(2-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 71453115
2-[(5Z)-5-[[2-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 43861170
2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
CID 3686557

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate (CID 7656772) is (2S)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate is O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccccc2F)SC1=S.
What is the InChIKey of (2S)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate?
The InChIKey is SYUMGYJBXUIHIZ-CNYBTUBUSA-M. The full InChI is InChI=1S/C19H14FNO3S2/c20-14-9-5-4-8-13(14)11-16-17(22)21(19(25)26-16)15(18(23)24)10-12-6-2-1-3-7-12/h1-9,11,15H,10H2,(H,23,24)/p-1/b16-11-/t15-/m0/s1.
What are the key properties of (2S)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate?
(2S)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate has a molecular weight of 386.45 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate is sourced from PubChem (CID 7656772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).