N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide

C16H18Cl2N2O2S2 — CID 9246485

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
SMILESO=C(CCCCN1C(=O)CSC1=S)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N2O2S2/c17-12-5-4-11(13(18)9-12)6-7-19-14(21)3-1-2-8-20-15(22)10-24-16(20)23/h4-5,9H,1-3,6-8,10H2,(H,19,21)
InChIKeyKIVGPKGBBYWRQM-UHFFFAOYSA-N
MW405.37 g/mol
LogP3.68
Rot. Bonds8

About N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide

N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide (PubChem CID 9246485) has the molecular formula C16H18Cl2N2O2S2 and a molecular weight of 405.37 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
PubChem CID9246485
Molecular FormulaC16H18Cl2N2O2S2
Molecular Weight405.37 g/mol
Exact Mass404.02
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
SMILESO=C(CCCCN1C(=O)CSC1=S)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N2O2S2/c17-12-5-4-11(13(18)9-12)6-7-19-14(21)3-1-2-8-20-15(22)10-24-16(20)23/h4-5,9H,1-3,6-8,10H2,(H,19,21)
InChIKeyKIVGPKGBBYWRQM-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
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-[(2,4-dichlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 9218180
ethyl (2Z)-2-[3-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 7667785
5-chloro-2-methoxy-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide
CID 9472330
4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
CID 9151806
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779688
N-(4-methylphenyl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9411691
N-[4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutyl]benzamide
CID 46650943
N-[2-(2,4-dichlorophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 9454283
N-(1,3-benzodioxol-5-yl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9313892
N-[(2,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2707328
N-[2-(2,4-dichlorophenyl)ethyl]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 109024567
N-(3-aminopropyl)-3-(2,4-dichlorophenyl)propanamide;hydrochloride
CID 119408221

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide (CID 9246485) is N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide is O=C(CCCCN1C(=O)CSC1=S)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide?
The InChIKey is KIVGPKGBBYWRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O2S2/c17-12-5-4-11(13(18)9-12)6-7-19-14(21)3-1-2-8-20-15(22)10-24-16(20)23/h4-5,9H,1-3,6-8,10H2,(H,19,21).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide?
N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide has a molecular weight of 405.37 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide is sourced from PubChem (CID 9246485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).