2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid

C17H18N2O4S3 — CID 4763043

IUPAC2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CN1C(=O)C(=Cc2ccccc2)SC1=S)C(=O)O
InChIInChI=1S/C17H18N2O4S3/c1-25-8-7-12(16(22)23)18-14(20)10-19-15(21)13(26-17(19)24)9-11-5-3-2-4-6-11/h2-6,9,12H,7-8,10H2,1H3,(H,18,20)(H,22,23)
InChIKeyNTUDLEKDOZQKCL-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.21
Rot. Bonds8

About 2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 4763043) has the molecular formula C17H18N2O4S3 and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID4763043
Molecular FormulaC17H18N2O4S3
Molecular Weight410.54 g/mol
Exact Mass410.04
IUPAC Name2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CN1C(=O)C(=Cc2ccccc2)SC1=S)C(=O)O
InChIInChI=1S/C17H18N2O4S3/c1-25-8-7-12(16(22)23)18-14(20)10-19-15(21)13(26-17(19)24)9-11-5-3-2-4-6-11/h2-6,9,12H,7-8,10H2,1H3,(H,18,20)(H,22,23)
InChIKeyNTUDLEKDOZQKCL-UHFFFAOYSA-N
XLogP2.21
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.21
H-Bond Donors ≤ 52
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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Related Compounds

(2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate
CID 7657382
(2S)-2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylsulfanylbutanoic acid
CID 40851397
(2R)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoic acid
CID 7657353
2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoic acid
CID 6207420
(2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
CID 7657373
(2S)-5-amino-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-oxopentanoic acid
CID 7657389
2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 4763038
(2R)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanoic acid
CID 40851386
2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 6388437
(2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate
CID 7657349
(2S)-2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
CID 7657424
2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylsulfanylbutanoic acid
CID 6388488

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 4763043) is 2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)CN1C(=O)C(=Cc2ccccc2)SC1=S)C(=O)O.
What is the InChIKey of 2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is NTUDLEKDOZQKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S3/c1-25-8-7-12(16(22)23)18-14(20)10-19-15(21)13(26-17(19)24)9-11-5-3-2-4-6-11/h2-6,9,12H,7-8,10H2,1H3,(H,18,20)(H,22,23).
What are the key properties of 2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 410.54 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 4763043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).