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

C21H18ClFN4O3S2 — CID 16898619

IUPAC2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(F)c(Cl)c3)cs2)c1
InChIInChI=1S/C21H18ClFN4O3S2/c1-12(28)24-13-3-2-4-14(7-13)26-20(30)11-32-21-27-16(10-31-21)9-19(29)25-15-5-6-18(23)17(22)8-15/h2-8,10H,9,11H2,1H3,(H,24,28)(H,25,29)(H,26,30)
InChIKeyPEIJYRBFKCGRBY-UHFFFAOYSA-N
MW492.99 g/mol
LogP4.81
Rot. Bonds8

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

2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide (PubChem CID 16898619) has the molecular formula C21H18ClFN4O3S2 and a molecular weight of 492.99 g/mol. Its IUPAC name is 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide
PubChem CID16898619
Molecular FormulaC21H18ClFN4O3S2
Molecular Weight492.99 g/mol
Exact Mass492.05
IUPAC Name2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(F)c(Cl)c3)cs2)c1
InChIInChI=1S/C21H18ClFN4O3S2/c1-12(28)24-13-3-2-4-14(7-13)26-20(30)11-32-21-27-16(10-31-21)9-19(29)25-15-5-6-18(23)17(22)8-15/h2-8,10H,9,11H2,1H3,(H,24,28)(H,25,29)(H,26,30)
InChIKeyPEIJYRBFKCGRBY-UHFFFAOYSA-N
XLogP4.81
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide (CID 16898619) is 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide is CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(F)c(Cl)c3)cs2)c1.
What is the InChIKey of 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide?
The InChIKey is PEIJYRBFKCGRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O3S2/c1-12(28)24-13-3-2-4-14(7-13)26-20(30)11-32-21-27-16(10-31-21)9-19(29)25-15-5-6-18(23)17(22)8-15/h2-8,10H,9,11H2,1H3,(H,24,28)(H,25,29)(H,26,30).
What are the key properties of 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide?
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide has a molecular weight of 492.99 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 16898619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).