N-(1,3-benzodioxol-5-yl)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide

C20H16FN3O4S2 — CID 16899198

IUPACN-(1,3-benzodioxol-5-yl)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
SMILESO=C(CSc1nc(CC(=O)Nc2ccc3c(c2)OCO3)cs1)Nc1ccc(F)cc1
InChIInChI=1S/C20H16FN3O4S2/c21-12-1-3-13(4-2-12)22-19(26)10-30-20-24-15(9-29-20)8-18(25)23-14-5-6-16-17(7-14)28-11-27-16/h1-7,9H,8,10-11H2,(H,22,26)(H,23,25)
InChIKeyYHUZBLCDHRFYAR-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.92
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide (PubChem CID 16899198) has the molecular formula C20H16FN3O4S2 and a molecular weight of 445.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
PubChem CID16899198
Molecular FormulaC20H16FN3O4S2
Molecular Weight445.50 g/mol
Exact Mass445.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
SMILESO=C(CSc1nc(CC(=O)Nc2ccc3c(c2)OCO3)cs1)Nc1ccc(F)cc1
InChIInChI=1S/C20H16FN3O4S2/c21-12-1-3-13(4-2-12)22-19(26)10-30-20-24-15(9-29-20)8-18(25)23-14-5-6-16-17(7-14)28-11-27-16/h1-7,9H,8,10-11H2,(H,22,26)(H,23,25)
InChIKeyYHUZBLCDHRFYAR-UHFFFAOYSA-N
XLogP3.92
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide (CID 16899198) is N-(1,3-benzodioxol-5-yl)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide is O=C(CSc1nc(CC(=O)Nc2ccc3c(c2)OCO3)cs1)Nc1ccc(F)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide?
The InChIKey is YHUZBLCDHRFYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4S2/c21-12-1-3-13(4-2-12)22-19(26)10-30-20-24-15(9-29-20)8-18(25)23-14-5-6-16-17(7-14)28-11-27-16/h1-7,9H,8,10-11H2,(H,22,26)(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide has a molecular weight of 445.50 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 16899198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).