(2S)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoate

C12H10NO3S2- — CID 7092094

IUPAC(2S)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoate
SMILESO=C([O-])[C@H](Cc1ccccc1)N1C(=O)CSC1=S
InChIInChI=1S/C12H11NO3S2/c14-10-7-18-12(17)13(10)9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)/p-1/t9-/m0/s1
InChIKeyUYEXYXVZQPTYSV-VIFPVBQESA-M
MW280.35 g/mol
LogP0.21
Rot. Bonds4

About (2S)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoate

(2S)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoate (PubChem CID 7092094) has the molecular formula C12H10NO3S2- and a molecular weight of 280.35 g/mol. Its IUPAC name is (2S)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoate
PubChem CID7092094
Molecular FormulaC12H10NO3S2-
Molecular Weight280.35 g/mol
Exact Mass280.01
IUPAC Name(2S)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoate
SMILESO=C([O-])[C@H](Cc1ccccc1)N1C(=O)CSC1=S
InChIInChI=1S/C12H11NO3S2/c14-10-7-18-12(17)13(10)9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)/p-1/t9-/m0/s1
InChIKeyUYEXYXVZQPTYSV-VIFPVBQESA-M
XLogP0.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6919275
2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid
CID 104570352
(2S)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
CID 7656772
3-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]-1,3-thiazolidine-2,4-dione
CID 102164336
(2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate
CID 11911266
(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
(2R)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
CID 7206485
(2S)-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
CID 7206510
2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
CID 43446699
4-(1-hydroxy-3-phenylpropan-2-yl)thiomorpholine-3,5-dione
CID 104570912
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6939472

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoate?
The IUPAC name of (2S)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoate (CID 7092094) is (2S)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoate?
The canonical SMILES for (2S)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoate is O=C([O-])[C@H](Cc1ccccc1)N1C(=O)CSC1=S.
What is the InChIKey of (2S)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoate?
The InChIKey is UYEXYXVZQPTYSV-VIFPVBQESA-M. The full InChI is InChI=1S/C12H11NO3S2/c14-10-7-18-12(17)13(10)9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)/p-1/t9-/m0/s1.
What are the key properties of (2S)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoate?
(2S)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoate has a molecular weight of 280.35 g/mol, XLogP of 0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoate is sourced from PubChem (CID 7092094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).