(2S,3R)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid

C16H15Cl2NO3S2 — CID 7656855

IUPAC(2S,3R)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S
InChIInChI=1S/C16H15Cl2NO3S2/c1-3-8(2)13(15(21)22)19-14(20)12(24-16(19)23)7-9-10(17)5-4-6-11(9)18/h4-8,13H,3H2,1-2H3,(H,21,22)/b12-7-/t8-,13+/m1/s1
InChIKeyMPKRQKMZUJJWBH-UZYWNZJBSA-N
MW404.34 g/mol
LogP4.69
Rot. Bonds5

About (2S,3R)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid

(2S,3R)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid (PubChem CID 7656855) has the molecular formula C16H15Cl2NO3S2 and a molecular weight of 404.34 g/mol. Its IUPAC name is (2S,3R)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
PubChem CID7656855
Molecular FormulaC16H15Cl2NO3S2
Molecular Weight404.34 g/mol
Exact Mass402.99
IUPAC Name(2S,3R)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S
InChIInChI=1S/C16H15Cl2NO3S2/c1-3-8(2)13(15(21)22)19-14(20)12(24-16(19)23)7-9-10(17)5-4-6-11(9)18/h4-8,13H,3H2,1-2H3,(H,21,22)/b12-7-/t8-,13+/m1/s1
InChIKeyMPKRQKMZUJJWBH-UZYWNZJBSA-N
XLogP4.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,3R)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
CID 7656860
(2R,3R)-2-[(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate
CID 7657021
(5Z)-3-[(2S)-butan-2-yl]-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131269
ethyl 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182393
(2S,3R)-2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
CID 27436111
(2R,3R)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
CID 7656812
(2R,3R)-2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate
CID 7656838
(2S,3R)-2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
CID 7656347
(2S,3S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
CID 7656314
3-methyl-2-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 43861523
2-[(5Z)-5-[[2-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
CID 43861548
(2S)-3-methyl-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 71575712

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid (CID 7656855) is (2S,3R)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid is CC[C@@H](C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S.
What is the InChIKey of (2S,3R)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid?
The InChIKey is MPKRQKMZUJJWBH-UZYWNZJBSA-N. The full InChI is InChI=1S/C16H15Cl2NO3S2/c1-3-8(2)13(15(21)22)19-14(20)12(24-16(19)23)7-9-10(17)5-4-6-11(9)18/h4-8,13H,3H2,1-2H3,(H,21,22)/b12-7-/t8-,13+/m1/s1.
What are the key properties of (2S,3R)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid?
(2S,3R)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid has a molecular weight of 404.34 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid is sourced from PubChem (CID 7656855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).