2-[(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C16H17NO4S2 — CID 126356427

IUPAC2-[(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCC[C@H](C)Oc1ccccc1/C=C1\SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C16H17NO4S2/c1-3-10(2)21-12-7-5-4-6-11(12)8-13-15(20)17(9-14(18)19)16(22)23-13/h4-8,10H,3,9H2,1-2H3,(H,18,19)/b13-8-/t10-/m0/s1
InChIKeyYSIGFMZNGFNFAO-AAIQCTMTSA-N
MW351.45 g/mol
LogP3.15
Rot. Bonds6

About 2-[(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 126356427) has the molecular formula C16H17NO4S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID126356427
Molecular FormulaC16H17NO4S2
Molecular Weight351.45 g/mol
Exact Mass351.06
IUPAC Name2-[(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCC[C@H](C)Oc1ccccc1/C=C1\SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C16H17NO4S2/c1-3-10(2)21-12-7-5-4-6-11(12)8-13-15(20)17(9-14(18)19)16(22)23-13/h4-8,10H,3,9H2,1-2H3,(H,18,19)/b13-8-/t10-/m0/s1
InChIKeyYSIGFMZNGFNFAO-AAIQCTMTSA-N
XLogP3.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.15
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

2-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 27409321
2-[(5E)-5-[(2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2174249
N-[5-[(2-butan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 5095886
2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1250049
6-[(5Z)-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 29402883
(5E)-3-benzyl-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124663603
2-[5-[[2-(4-ethoxy-4-oxobutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139695992
(5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354646
(5E)-3-(4-bromophenyl)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2720042
3-(4-bromophenyl)-5-[(2-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4091797
2-[(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 9153000
2-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6999394

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 126356427) is 2-[(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CC[C@H](C)Oc1ccccc1/C=C1\SC(=S)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is YSIGFMZNGFNFAO-AAIQCTMTSA-N. The full InChI is InChI=1S/C16H17NO4S2/c1-3-10(2)21-12-7-5-4-6-11(12)8-13-15(20)17(9-14(18)19)16(22)23-13/h4-8,10H,3,9H2,1-2H3,(H,18,19)/b13-8-/t10-/m0/s1.
What are the key properties of 2-[(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 351.45 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 126356427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).