(2S)-2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C18H20NO4S2- — CID 9152935

IUPAC(2S)-2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](C)C(=O)[O-])C2=O)cc1
InChIInChI=1S/C18H21NO4S2/c1-3-4-5-10-23-14-8-6-13(7-9-14)11-15-16(20)19(18(24)25-15)12(2)17(21)22/h6-9,11-12H,3-5,10H2,1-2H3,(H,21,22)/p-1/b15-11-/t12-/m0/s1
InChIKeyZQXRXKADILJFOI-CMHHUMAZSA-M
MW378.50 g/mol
LogP2.60
Rot. Bonds8

About (2S)-2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

(2S)-2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 9152935) has the molecular formula C18H20NO4S2- and a molecular weight of 378.50 g/mol. Its IUPAC name is (2S)-2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Name(2S)-2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
PubChem CID9152935
Molecular FormulaC18H20NO4S2-
Molecular Weight378.50 g/mol
Exact Mass378.08
IUPAC Name(2S)-2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](C)C(=O)[O-])C2=O)cc1
InChIInChI=1S/C18H21NO4S2/c1-3-4-5-10-23-14-8-6-13(7-9-14)11-15-16(20)19(18(24)25-15)12(2)17(21)22/h6-9,11-12H,3-5,10H2,1-2H3,(H,21,22)/p-1/b15-11-/t12-/m0/s1
InChIKeyZQXRXKADILJFOI-CMHHUMAZSA-M
XLogP2.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 98171605
(2R)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
CID 9153242
(2S)-3-methyl-2-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 9153219
(2R,3R)-3-methyl-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 98160095
2-[(5Z)-5-[(4-hexoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197711
2-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 4044219
propyl 2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198352
(2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate
CID 7656298
(2S)-4-methylsulfanyl-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 98171536
(5Z)-3-methyl-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6133584
2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 45054032
methyl (2R)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 1401520

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of (2S)-2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 9152935) is (2S)-2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for (2S)-2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for (2S)-2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is CCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](C)C(=O)[O-])C2=O)cc1.
What is the InChIKey of (2S)-2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is ZQXRXKADILJFOI-CMHHUMAZSA-M. The full InChI is InChI=1S/C18H21NO4S2/c1-3-4-5-10-23-14-8-6-13(7-9-14)11-15-16(20)19(18(24)25-15)12(2)17(21)22/h6-9,11-12H,3-5,10H2,1-2H3,(H,21,22)/p-1/b15-11-/t12-/m0/s1.
What are the key properties of (2S)-2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
(2S)-2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 378.50 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 9152935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).