(2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate

C17H17N2O4S2- — CID 7657349

IUPAC(2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate
SMILESCCC[C@H](NC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)C(=O)[O-]
InChIInChI=1S/C17H18N2O4S2/c1-2-6-12(16(22)23)18-14(20)10-19-15(21)13(25-17(19)24)9-11-7-4-3-5-8-11/h3-5,7-9,12H,2,6,10H2,1H3,(H,18,20)(H,22,23)/p-1/b13-9-/t12-/m0/s1
InChIKeyPFXIIGIUEHKVLN-VWLVURMCSA-M
MW377.47 g/mol
LogP0.92
Rot. Bonds7

About (2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate

(2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate (PubChem CID 7657349) has the molecular formula C17H17N2O4S2- and a molecular weight of 377.47 g/mol. Its IUPAC name is (2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate.

Molecular Properties

Compound Name(2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate
PubChem CID7657349
Molecular FormulaC17H17N2O4S2-
Molecular Weight377.47 g/mol
Exact Mass377.06
IUPAC Name(2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate
SMILESCCC[C@H](NC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)C(=O)[O-]
InChIInChI=1S/C17H18N2O4S2/c1-2-6-12(16(22)23)18-14(20)10-19-15(21)13(25-17(19)24)9-11-7-4-3-5-8-11/h3-5,7-9,12H,2,6,10H2,1H3,(H,18,20)(H,22,23)/p-1/b13-9-/t12-/m0/s1
InChIKeyPFXIIGIUEHKVLN-VWLVURMCSA-M
XLogP0.92
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.92
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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Related Compounds

(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]-4-methylsulfanylbutanoate
CID 7657382
(2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
CID 7657373
(2S)-2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
CID 7657424
2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 4763043
2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 4763038
2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 6388437
(2S)-5-amino-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-oxopentanoic acid
CID 7657389
(2R)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanoic acid
CID 40851386
(2R)-4-amino-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-4-oxobutanoate
CID 7657501
(2R)-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]butanoic acid
CID 7657471

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate?
The IUPAC name of (2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate (CID 7657349) is (2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate.
What is the SMILES notation for (2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate?
The canonical SMILES for (2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate is CCC[C@H](NC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)C(=O)[O-].
What is the InChIKey of (2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate?
The InChIKey is PFXIIGIUEHKVLN-VWLVURMCSA-M. The full InChI is InChI=1S/C17H18N2O4S2/c1-2-6-12(16(22)23)18-14(20)10-19-15(21)13(25-17(19)24)9-11-7-4-3-5-8-11/h3-5,7-9,12H,2,6,10H2,1H3,(H,18,20)(H,22,23)/p-1/b13-9-/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate?
(2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate has a molecular weight of 377.47 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate is sourced from PubChem (CID 7657349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).