(2S)-2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-2-phenylacetic acid

C16H11NO3S3 — CID 1391072

IUPAC(2S)-2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-2-phenylacetic acid
SMILESO=C(O)[C@H](c1ccccc1)N1C(=O)C(=Cc2cccs2)SC1=S
InChIInChI=1S/C16H11NO3S3/c18-14-12(9-11-7-4-8-22-11)23-16(21)17(14)13(15(19)20)10-5-2-1-3-6-10/h1-9,13H,(H,19,20)/t13-/m0/s1
InChIKeyGAVXWEDWPSEUAS-ZDUSSCGKSA-N
MW361.47 g/mol
LogP3.78
Rot. Bonds4

About (2S)-2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-2-phenylacetic acid

(2S)-2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-2-phenylacetic acid (PubChem CID 1391072) has the molecular formula C16H11NO3S3 and a molecular weight of 361.47 g/mol. Its IUPAC name is (2S)-2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-2-phenylacetic acid
PubChem CID1391072
Molecular FormulaC16H11NO3S3
Molecular Weight361.47 g/mol
Exact Mass360.99
IUPAC Name(2S)-2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-2-phenylacetic acid
SMILESO=C(O)[C@H](c1ccccc1)N1C(=O)C(=Cc2cccs2)SC1=S
InChIInChI=1S/C16H11NO3S3/c18-14-12(9-11-7-4-8-22-11)23-16(21)17(14)13(15(19)20)10-5-2-1-3-6-10/h1-9,13H,(H,19,20)/t13-/m0/s1
InChIKeyGAVXWEDWPSEUAS-ZDUSSCGKSA-N
XLogP3.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
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

(5Z)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 6981609
3-(1-phenylethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 2874018
(2S)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 7264994
(2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanedioic acid
CID 2027430
(2R)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanedioic acid
CID 2027436
2-[5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 4762367
2-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197590
2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 4762003
(2R)-2-[(5Z)-4-oxo-5-(quinolin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 40900962
(2R)-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 42365297
2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 4762030
(2R)-2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 51984268

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-2-phenylacetic acid (CID 1391072) is (2S)-2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-2-phenylacetic acid is O=C(O)[C@H](c1ccccc1)N1C(=O)C(=Cc2cccs2)SC1=S.
What is the InChIKey of (2S)-2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
The InChIKey is GAVXWEDWPSEUAS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H11NO3S3/c18-14-12(9-11-7-4-8-22-11)23-16(21)17(14)13(15(19)20)10-5-2-1-3-6-10/h1-9,13H,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
(2S)-2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-2-phenylacetic acid has a molecular weight of 361.47 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 1391072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).