N-[(2,4-dichlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide

C16H18Cl2N2O2S2 — CID 9218180

IUPACN-[(2,4-dichlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)CSC1=S)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N2O2S2/c17-12-6-5-11(13(18)8-12)9-19-14(21)4-2-1-3-7-20-15(22)10-24-16(20)23/h5-6,8H,1-4,7,9-10H2,(H,19,21)
InChIKeyJSWBNXOYMSXBIU-UHFFFAOYSA-N
MW405.37 g/mol
LogP4.03
Rot. Bonds8

About N-[(2,4-dichlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide

N-[(2,4-dichlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide (PubChem CID 9218180) has the molecular formula C16H18Cl2N2O2S2 and a molecular weight of 405.37 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
PubChem CID9218180
Molecular FormulaC16H18Cl2N2O2S2
Molecular Weight405.37 g/mol
Exact Mass404.02
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)CSC1=S)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N2O2S2/c17-12-6-5-11(13(18)8-12)9-19-14(21)4-2-1-3-7-20-15(22)10-24-16(20)23/h5-6,8H,1-4,7,9-10H2,(H,19,21)
InChIKeyJSWBNXOYMSXBIU-UHFFFAOYSA-N
XLogP4.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9246485
N-[(2,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2707328
5-chloro-2-methoxy-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide
CID 9472330
N-(4-methylphenyl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9411691
N-(1,3-benzodioxol-5-yl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9313892
6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[(1S)-1-phenylethyl]hexanamide
CID 9315278
4-fluoro-N'-[6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoyl]benzohydrazide
CID 9340752
N'-[2-(2-fluorophenoxy)acetyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanehydrazide
CID 9471930
N-[(2,4-dichlorophenyl)methyl]-2-iodoacetamide
CID 70030657
methyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate
CID 9413559
2-methyl-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide
CID 9220858
N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 8896722

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide (CID 9218180) is N-[(2,4-dichlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide is O=C(CCCCCN1C(=O)CSC1=S)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide?
The InChIKey is JSWBNXOYMSXBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O2S2/c17-12-6-5-11(13(18)8-12)9-19-14(21)4-2-1-3-7-20-15(22)10-24-16(20)23/h5-6,8H,1-4,7,9-10H2,(H,19,21).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide?
N-[(2,4-dichlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide has a molecular weight of 405.37 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide is sourced from PubChem (CID 9218180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).