2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide

C22H21ClN4O3S2 — CID 16898772

IUPAC2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C)c(Cl)c3)cs2)cc1
InChIInChI=1S/C22H21ClN4O3S2/c1-13-3-4-17(9-19(13)23)26-20(29)10-18-11-31-22(27-18)32-12-21(30)25-16-7-5-15(6-8-16)24-14(2)28/h3-9,11H,10,12H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)
InChIKeyKLKIHONCEXYBFW-UHFFFAOYSA-N
MW489.02 g/mol
LogP4.98
Rot. Bonds8

About 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide

2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 16898772) has the molecular formula C22H21ClN4O3S2 and a molecular weight of 489.02 g/mol. Its IUPAC name is 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID16898772
Molecular FormulaC22H21ClN4O3S2
Molecular Weight489.02 g/mol
Exact Mass488.07
IUPAC Name2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C)c(Cl)c3)cs2)cc1
InChIInChI=1S/C22H21ClN4O3S2/c1-13-3-4-17(9-19(13)23)26-20(29)10-18-11-31-22(27-18)32-12-21(30)25-16-7-5-15(6-8-16)24-14(2)28/h3-9,11H,10,12H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)
InChIKeyKLKIHONCEXYBFW-UHFFFAOYSA-N
XLogP4.98
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-chlorophenyl)acetamide
CID 16898739
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3,4-dimethylphenyl)acetamide
CID 16898623
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromo-3-methylphenyl)acetamide
CID 16898778
N-(3,4-dimethylphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899482
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromophenyl)acetamide
CID 16898741
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-acetylphenyl)acetamide
CID 16898611
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 16898708
2-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-phenylacetamide
CID 16899303
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-pentylacetamide
CID 16898725
N-(4-acetamidophenyl)-2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16900041
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(2-phenylethyl)acetamide
CID 16898720
N-(4-methoxyphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899465

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide (CID 16898772) is 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide is CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C)c(Cl)c3)cs2)cc1.
What is the InChIKey of 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is KLKIHONCEXYBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S2/c1-13-3-4-17(9-19(13)23)26-20(29)10-18-11-31-22(27-18)32-12-21(30)25-16-7-5-15(6-8-16)24-14(2)28/h3-9,11H,10,12H2,1-2H3,(H,24,28)(H,25,30)(H,26,29).
What are the key properties of 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide?
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 489.02 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 16898772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).