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

C18H21NO5S2 — CID 7655337

IUPAC(2S)-2-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
SMILESCCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2cc(OC)ccc2OC)SC1=S
InChIInChI=1S/C18H21NO5S2/c1-4-5-6-13(17(21)22)19-16(20)15(26-18(19)25)10-11-9-12(23-2)7-8-14(11)24-3/h7-10,13H,4-6H2,1-3H3,(H,21,22)/b15-10-/t13-/m0/s1
InChIKeyQPKBHMSFKKBDLP-OJNRTJSBSA-N
MW395.50 g/mol
LogP3.55
Rot. Bonds8

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

(2S)-2-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 7655337) has the molecular formula C18H21NO5S2 and a molecular weight of 395.50 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
PubChem CID7655337
Molecular FormulaC18H21NO5S2
Molecular Weight395.50 g/mol
Exact Mass395.09
IUPAC Name(2S)-2-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
SMILESCCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2cc(OC)ccc2OC)SC1=S
InChIInChI=1S/C18H21NO5S2/c1-4-5-6-13(17(21)22)19-16(20)15(26-18(19)25)10-11-9-12(23-2)7-8-14(11)24-3/h7-10,13H,4-6H2,1-3H3,(H,21,22)/b15-10-/t13-/m0/s1
InChIKeyQPKBHMSFKKBDLP-OJNRTJSBSA-N
XLogP3.55
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.55
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-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 7655338
5-amino-2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoic acid
CID 18841607
2-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 3252670
2-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 6206479
(2R)-2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoic acid
CID 7656407
2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 4762014
(2S)-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 7655575
(2S)-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 7344428
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2164402
2-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 4044219
(2R)-2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 40831823
2-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 3537649

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The IUPAC name of (2S)-2-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 7655337) is (2S)-2-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.
What is the SMILES notation for (2S)-2-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The canonical SMILES for (2S)-2-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2cc(OC)ccc2OC)SC1=S.
What is the InChIKey of (2S)-2-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The InChIKey is QPKBHMSFKKBDLP-OJNRTJSBSA-N. The full InChI is InChI=1S/C18H21NO5S2/c1-4-5-6-13(17(21)22)19-16(20)15(26-18(19)25)10-11-9-12(23-2)7-8-14(11)24-3/h7-10,13H,4-6H2,1-3H3,(H,21,22)/b15-10-/t13-/m0/s1.
What are the key properties of (2S)-2-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
(2S)-2-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 395.50 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 7655337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).