(2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[3-(1,3-thiazol-2-yl)phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid

C22H16N2O3S3 — CID 73355368

IUPAC(2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[3-(1,3-thiazol-2-yl)phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(-c3nccs3)c2)SC1=S
InChIInChI=1S/C22H16N2O3S3/c25-20-18(13-15-7-4-8-16(11-15)19-23-9-10-29-19)30-22(28)24(20)17(21(26)27)12-14-5-2-1-3-6-14/h1-11,13,17H,12H2,(H,26,27)/b18-13-/t17-/m0/s1
InChIKeyBQCITQHZNVXKLT-XIDKLXSXSA-N
MW452.58 g/mol
LogP4.71
Rot. Bonds6

About (2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[3-(1,3-thiazol-2-yl)phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid

(2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[3-(1,3-thiazol-2-yl)phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (PubChem CID 73355368) has the molecular formula C22H16N2O3S3 and a molecular weight of 452.58 g/mol. Its IUPAC name is (2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[3-(1,3-thiazol-2-yl)phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[3-(1,3-thiazol-2-yl)phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
PubChem CID73355368
Molecular FormulaC22H16N2O3S3
Molecular Weight452.58 g/mol
Exact Mass452.03
IUPAC Name(2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[3-(1,3-thiazol-2-yl)phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(-c3nccs3)c2)SC1=S
InChIInChI=1S/C22H16N2O3S3/c25-20-18(13-15-7-4-8-16(11-15)19-23-9-10-29-19)30-22(28)24(20)17(21(26)27)12-14-5-2-1-3-6-14/h1-11,13,17H,12H2,(H,26,27)/b18-13-/t17-/m0/s1
InChIKeyBQCITQHZNVXKLT-XIDKLXSXSA-N
XLogP4.71
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[3-(1,3-thiazol-2-yl)phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[3-(1,3-thiazol-2-yl)phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (CID 73355368) is (2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[3-(1,3-thiazol-2-yl)phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[3-(1,3-thiazol-2-yl)phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[3-(1,3-thiazol-2-yl)phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(-c3nccs3)c2)SC1=S.
What is the InChIKey of (2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[3-(1,3-thiazol-2-yl)phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The InChIKey is BQCITQHZNVXKLT-XIDKLXSXSA-N. The full InChI is InChI=1S/C22H16N2O3S3/c25-20-18(13-15-7-4-8-16(11-15)19-23-9-10-29-19)30-22(28)24(20)17(21(26)27)12-14-5-2-1-3-6-14/h1-11,13,17H,12H2,(H,26,27)/b18-13-/t17-/m0/s1.
What are the key properties of (2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[3-(1,3-thiazol-2-yl)phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
(2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[3-(1,3-thiazol-2-yl)phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid has a molecular weight of 452.58 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[3-(1,3-thiazol-2-yl)phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 73355368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).