(2R)-2-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate

C14H13N2O3S2- — CID 7707744

IUPAC(2R)-2-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate
SMILESCCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2cccnc2)SC1=S
InChIInChI=1S/C14H14N2O3S2/c1-2-4-10(13(18)19)16-12(17)11(21-14(16)20)7-9-5-3-6-15-8-9/h3,5-8,10H,2,4H2,1H3,(H,18,19)/p-1/b11-7-/t10-/m1/s1
InChIKeyPDLXKDSFGPYGIB-PAKSIRSJSA-M
MW321.40 g/mol
LogP1.20
Rot. Bonds5

About (2R)-2-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate

(2R)-2-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate (PubChem CID 7707744) has the molecular formula C14H13N2O3S2- and a molecular weight of 321.40 g/mol. Its IUPAC name is (2R)-2-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate.

Molecular Properties

Compound Name(2R)-2-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate
PubChem CID7707744
Molecular FormulaC14H13N2O3S2-
Molecular Weight321.40 g/mol
Exact Mass321.04
IUPAC Name(2R)-2-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate
SMILESCCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2cccnc2)SC1=S
InChIInChI=1S/C14H14N2O3S2/c1-2-4-10(13(18)19)16-12(17)11(21-14(16)20)7-9-5-3-6-15-8-9/h3,5-8,10H,2,4H2,1H3,(H,18,19)/p-1/b11-7-/t10-/m1/s1
InChIKeyPDLXKDSFGPYGIB-PAKSIRSJSA-M
XLogP1.20
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.20
H-Bond Donors ≤ 50
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

(5Z)-3-propan-2-yl-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 117060495
(2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate
CID 7656298
(2R)-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 7655450
(2S)-2-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 7655603
(2S)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 7655457
(2R)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate
CID 7206390
2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 4762014
(2R)-4-methylsulfanyl-2-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 9153742
(2S)-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate
CID 7092115
2-[5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 4763189
ethyl 2-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1401626
2-[5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 4762224

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate?
The IUPAC name of (2R)-2-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate (CID 7707744) is (2R)-2-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate.
What is the SMILES notation for (2R)-2-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate?
The canonical SMILES for (2R)-2-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate is CCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2cccnc2)SC1=S.
What is the InChIKey of (2R)-2-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate?
The InChIKey is PDLXKDSFGPYGIB-PAKSIRSJSA-M. The full InChI is InChI=1S/C14H14N2O3S2/c1-2-4-10(13(18)19)16-12(17)11(21-14(16)20)7-9-5-3-6-15-8-9/h3,5-8,10H,2,4H2,1H3,(H,18,19)/p-1/b11-7-/t10-/m1/s1.
What are the key properties of (2R)-2-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate?
(2R)-2-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate has a molecular weight of 321.40 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate is sourced from PubChem (CID 7707744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).