(2S)-2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid

C17H17NO5S2 — CID 7656712

IUPAC(2S)-2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
SMILESCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(C(=O)OC)cc2)SC1=S
InChIInChI=1S/C17H17NO5S2/c1-3-4-12(15(20)21)18-14(19)13(25-17(18)24)9-10-5-7-11(8-6-10)16(22)23-2/h5-9,12H,3-4H2,1-2H3,(H,20,21)/b13-9-/t12-/m0/s1
InChIKeyNWVNLAARPVLLKP-VWLVURMCSA-N
MW379.46 g/mol
LogP2.93
Rot. Bonds6

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

(2S)-2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid (PubChem CID 7656712) has the molecular formula C17H17NO5S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
PubChem CID7656712
Molecular FormulaC17H17NO5S2
Molecular Weight379.46 g/mol
Exact Mass379.05
IUPAC Name(2S)-2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
SMILESCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(C(=O)OC)cc2)SC1=S
InChIInChI=1S/C17H17NO5S2/c1-3-4-12(15(20)21)18-14(19)13(25-17(18)24)9-10-5-7-11(8-6-10)16(22)23-2/h5-9,12H,3-4H2,1-2H3,(H,20,21)/b13-9-/t12-/m0/s1
InChIKeyNWVNLAARPVLLKP-VWLVURMCSA-N
XLogP2.93
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.93
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

2-[5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 4763189
2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 4762014
2-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 3537649
2-[5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 4762224
2-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 6206479
(2S)-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 7655575
(2R)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 7656115
2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 6531903
(2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate
CID 7656298
5-amino-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoic acid
CID 18841601
(2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 9337660
2-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 4044219

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?
The IUPAC name of (2S)-2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid (CID 7656712) is (2S)-2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?
The canonical SMILES for (2S)-2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid is CCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(C(=O)OC)cc2)SC1=S.
What is the InChIKey of (2S)-2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?
The InChIKey is NWVNLAARPVLLKP-VWLVURMCSA-N. The full InChI is InChI=1S/C17H17NO5S2/c1-3-4-12(15(20)21)18-14(19)13(25-17(18)24)9-10-5-7-11(8-6-10)16(22)23-2/h5-9,12H,3-4H2,1-2H3,(H,20,21)/b13-9-/t12-/m0/s1.
What are the key properties of (2S)-2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?
(2S)-2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid has a molecular weight of 379.46 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid is sourced from PubChem (CID 7656712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).