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

C16H14Cl2NO3S2- — CID 2185280

IUPAC(2S)-2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S
InChIInChI=1S/C16H15Cl2NO3S2/c1-8(2)5-12(15(21)22)19-14(20)13(24-16(19)23)6-9-3-4-10(17)7-11(9)18/h3-4,6-8,12H,5H2,1-2H3,(H,21,22)/p-1/b13-6-/t12-/m0/s1
InChIKeyQTZKGAGNGPTZCE-CHDKLRHSSA-M
MW403.33 g/mol
LogP3.36
Rot. Bonds5

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

(2S)-2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate (PubChem CID 2185280) has the molecular formula C16H14Cl2NO3S2- and a molecular weight of 403.33 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate
PubChem CID2185280
Molecular FormulaC16H14Cl2NO3S2-
Molecular Weight403.33 g/mol
Exact Mass401.98
IUPAC Name(2S)-2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S
InChIInChI=1S/C16H15Cl2NO3S2/c1-8(2)5-12(15(21)22)19-14(20)13(24-16(19)23)6-9-3-4-10(17)7-11(9)18/h3-4,6-8,12H,5H2,1-2H3,(H,21,22)/p-1/b13-6-/t12-/m0/s1
InChIKeyQTZKGAGNGPTZCE-CHDKLRHSSA-M
XLogP3.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 2839539
2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 4645597
(2S)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate
CID 7655470
2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 2769891
(2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate
CID 7655626
(2S)-2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 40832151
3-tert-butyl-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515021
(5Z)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44821299
(2R,3R)-2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate
CID 7656838
2-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 6517913
2-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 3773954
4-methyl-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 43826304

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate?
The IUPAC name of (2S)-2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate (CID 2185280) is (2S)-2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate.
What is the SMILES notation for (2S)-2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate?
The canonical SMILES for (2S)-2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate is CC(C)C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S.
What is the InChIKey of (2S)-2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate?
The InChIKey is QTZKGAGNGPTZCE-CHDKLRHSSA-M. The full InChI is InChI=1S/C16H15Cl2NO3S2/c1-8(2)5-12(15(21)22)19-14(20)13(24-16(19)23)6-9-3-4-10(17)7-11(9)18/h3-4,6-8,12H,5H2,1-2H3,(H,21,22)/p-1/b13-6-/t12-/m0/s1.
What are the key properties of (2S)-2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate?
(2S)-2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate has a molecular weight of 403.33 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate is sourced from PubChem (CID 2185280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).