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

C21H20FN3O2S2 — CID 16899143

IUPAC2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)Cc1csc(SCC(=O)Nc2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C21H20FN3O2S2/c1-14(15-5-3-2-4-6-15)23-19(26)11-18-12-28-21(25-18)29-13-20(27)24-17-9-7-16(22)8-10-17/h2-10,12,14H,11,13H2,1H3,(H,23,26)(H,24,27)
InChIKeyKEIWPPCQEOGKDO-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.43
Rot. Bonds8

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

2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(1-phenylethyl)acetamide (PubChem CID 16899143) has the molecular formula C21H20FN3O2S2 and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(1-phenylethyl)acetamide
PubChem CID16899143
Molecular FormulaC21H20FN3O2S2
Molecular Weight429.54 g/mol
Exact Mass429.10
IUPAC Name2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)Cc1csc(SCC(=O)Nc2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C21H20FN3O2S2/c1-14(15-5-3-2-4-6-15)23-19(26)11-18-12-28-21(25-18)29-13-20(27)24-17-9-7-16(22)8-10-17/h2-10,12,14H,11,13H2,1H3,(H,23,26)(H,24,27)
InChIKeyKEIWPPCQEOGKDO-UHFFFAOYSA-N
XLogP4.43
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(1-phenylethyl)acetamide (CID 16899143) is 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(1-phenylethyl)acetamide is CC(NC(=O)Cc1csc(SCC(=O)Nc2ccc(F)cc2)n1)c1ccccc1.
What is the InChIKey of 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(1-phenylethyl)acetamide?
The InChIKey is KEIWPPCQEOGKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S2/c1-14(15-5-3-2-4-6-15)23-19(26)11-18-12-28-21(25-18)29-13-20(27)24-17-9-7-16(22)8-10-17/h2-10,12,14H,11,13H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(1-phenylethyl)acetamide?
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(1-phenylethyl)acetamide has a molecular weight of 429.54 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 16899143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).