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

C21H19ClN4O3S2 — CID 16898739

IUPAC2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-chlorophenyl)acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C21H19ClN4O3S2/c1-13(27)23-15-6-8-17(9-7-15)25-20(29)12-31-21-26-18(11-30-21)10-19(28)24-16-4-2-14(22)3-5-16/h2-9,11H,10,12H2,1H3,(H,23,27)(H,24,28)(H,25,29)
InChIKeyBSNGBJKTNLMEDC-UHFFFAOYSA-N
MW475.00 g/mol
LogP4.67
Rot. Bonds8

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

2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 16898739) has the molecular formula C21H19ClN4O3S2 and a molecular weight of 475.00 g/mol. Its IUPAC name is 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-chlorophenyl)acetamide
PubChem CID16898739
Molecular FormulaC21H19ClN4O3S2
Molecular Weight475.00 g/mol
Exact Mass474.06
IUPAC Name2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-chlorophenyl)acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C21H19ClN4O3S2/c1-13(27)23-15-6-8-17(9-7-15)25-20(29)12-31-21-26-18(11-30-21)10-19(28)24-16-4-2-14(22)3-5-16/h2-9,11H,10,12H2,1H3,(H,23,27)(H,24,28)(H,25,29)
InChIKeyBSNGBJKTNLMEDC-UHFFFAOYSA-N
XLogP4.67
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.00
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-phenylacetamide
CID 16899303
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-(4-bromophenyl)acetamide
CID 16898741
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 16898772
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 16898708
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-(4-bromo-3-methylphenyl)acetamide
CID 16898778
2-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-cyclohexylacetamide
CID 16899277
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-pentylacetamide
CID 16898725
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3,4-dimethylphenyl)acetamide
CID 16898623
N-(4-acetamidophenyl)-2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 25284491
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(2-phenylethyl)acetamide
CID 16898720

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-chlorophenyl)acetamide (CID 16898739) is 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-chlorophenyl)acetamide is CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(Cl)cc3)cs2)cc1.
What is the InChIKey of 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-chlorophenyl)acetamide?
The InChIKey is BSNGBJKTNLMEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3S2/c1-13(27)23-15-6-8-17(9-7-15)25-20(29)12-31-21-26-18(11-30-21)10-19(28)24-16-4-2-14(22)3-5-16/h2-9,11H,10,12H2,1H3,(H,23,27)(H,24,28)(H,25,29).
What are the key properties of 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-chlorophenyl)acetamide?
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 475.00 g/mol, XLogP of 4.67, 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-(4-chlorophenyl)acetamide is sourced from PubChem (CID 16898739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).