N-[(4-butoxyphenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]acetamide

C23H26ClN3O4S — CID 135706478

IUPACN-[(4-butoxyphenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]acetamide
SMILESCCCCOc1ccc(CNC(=O)C/N=C2\NS(=O)(=O)C(c3ccc(Cl)cc3)=C2C)cc1
InChIInChI=1S/C23H26ClN3O4S/c1-3-4-13-31-20-11-5-17(6-12-20)14-25-21(28)15-26-23-16(2)22(32(29,30)27-23)18-7-9-19(24)10-8-18/h5-12H,3-4,13-15H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyFMXFWAGFNZNEAT-UHFFFAOYSA-N
MW476.00 g/mol
LogP3.90
Rot. Bonds9

About N-[(4-butoxyphenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]acetamide

N-[(4-butoxyphenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]acetamide (PubChem CID 135706478) has the molecular formula C23H26ClN3O4S and a molecular weight of 476.00 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]acetamide.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]acetamide
PubChem CID135706478
Molecular FormulaC23H26ClN3O4S
Molecular Weight476.00 g/mol
Exact Mass475.13
IUPAC NameN-[(4-butoxyphenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]acetamide
SMILESCCCCOc1ccc(CNC(=O)C/N=C2\NS(=O)(=O)C(c3ccc(Cl)cc3)=C2C)cc1
InChIInChI=1S/C23H26ClN3O4S/c1-3-4-13-31-20-11-5-17(6-12-20)14-25-21(28)15-26-23-16(2)22(32(29,30)27-23)18-7-9-19(24)10-8-18/h5-12H,3-4,13-15H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyFMXFWAGFNZNEAT-UHFFFAOYSA-N
XLogP3.90
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(4-ethoxyphenyl)methyl]acetamide
CID 135706509
2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 38958373
N-[(4-chlorophenyl)methyl]-N'-(4-pentoxyphenyl)oxamide
CID 5237210
N-[(4-butoxyphenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
CID 53000141
N-[[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-2-(methylamino)acetamide
CID 119773408
4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid
CID 9151485
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(4-methylphenoxy)butanamide
CID 21367179
N-[(4-hydroxyphenyl)methyl]-2-(4-pentoxyphenyl)acetamide
CID 139995806
N-[[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-2-cyanoacetamide
CID 20985280
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-ethoxybenzamide
CID 27660429
4-(4-chlorophenoxy)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]butanamide
CID 55840604
2-(4-chlorophenoxy)-N-[[4-(methylaminomethyl)phenyl]methyl]acetamide
CID 170046008

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]acetamide?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]acetamide (CID 135706478) is N-[(4-butoxyphenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]acetamide.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]acetamide?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]acetamide is CCCCOc1ccc(CNC(=O)C/N=C2\NS(=O)(=O)C(c3ccc(Cl)cc3)=C2C)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]acetamide?
The InChIKey is FMXFWAGFNZNEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4S/c1-3-4-13-31-20-11-5-17(6-12-20)14-25-21(28)15-26-23-16(2)22(32(29,30)27-23)18-7-9-19(24)10-8-18/h5-12H,3-4,13-15H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of N-[(4-butoxyphenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]acetamide?
N-[(4-butoxyphenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]acetamide has a molecular weight of 476.00 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]acetamide is sourced from PubChem (CID 135706478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).