2-[2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-methylbutyl)acetamide

C17H20Cl2N2OS2 — CID 16900186

IUPAC2-[2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)Cc1csc(SCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C17H20Cl2N2OS2/c1-11(2)5-6-20-16(22)8-14-10-24-17(21-14)23-9-12-3-4-13(18)7-15(12)19/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,20,22)
InChIKeyJVGPUXHFIJQXKB-UHFFFAOYSA-N
MW403.40 g/mol
LogP5.45
Rot. Bonds8

About 2-[2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-methylbutyl)acetamide

2-[2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-methylbutyl)acetamide (PubChem CID 16900186) has the molecular formula C17H20Cl2N2OS2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-[2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-methylbutyl)acetamide
PubChem CID16900186
Molecular FormulaC17H20Cl2N2OS2
Molecular Weight403.40 g/mol
Exact Mass402.04
IUPAC Name2-[2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)Cc1csc(SCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C17H20Cl2N2OS2/c1-11(2)5-6-20-16(22)8-14-10-24-17(21-14)23-9-12-3-4-13(18)7-15(12)19/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,20,22)
InChIKeyJVGPUXHFIJQXKB-UHFFFAOYSA-N
XLogP5.45
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methylpropyl)acetamide
CID 16900183
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-methylbutyl)acetamide
CID 16900525
2-[2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-prop-2-enylacetamide
CID 16900185
N-(cyclohexylmethyl)-2-[2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16900243
2-[2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 16900220
2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-propylacetamide
CID 16899931
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-propylacetamide
CID 16900519
2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 16899938
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 16900526
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
CID 16900521
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-phenylpropyl)acetamide
CID 16900551
2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methylpropyl)acetamide
CID 16899801

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-methylbutyl)acetamide (CID 16900186) is 2-[2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)Cc1csc(SCc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 2-[2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-methylbutyl)acetamide?
The InChIKey is JVGPUXHFIJQXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2OS2/c1-11(2)5-6-20-16(22)8-14-10-24-17(21-14)23-9-12-3-4-13(18)7-15(12)19/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,20,22).
What are the key properties of 2-[2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-methylbutyl)acetamide?
2-[2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-methylbutyl)acetamide has a molecular weight of 403.40 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 16900186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).