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

C20H17F2N3O3S2 — CID 16898898

IUPACN-(3,4-difluorophenyl)-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
SMILESCOc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(F)c(F)c3)cs2)c1
InChIInChI=1S/C20H17F2N3O3S2/c1-28-15-4-2-3-12(7-15)24-19(27)11-30-20-25-14(10-29-20)9-18(26)23-13-5-6-16(21)17(22)8-13/h2-8,10H,9,11H2,1H3,(H,23,26)(H,24,27)
InChIKeyHKCGUTJGUPBQKH-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.34
Rot. Bonds8

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

N-(3,4-difluorophenyl)-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide (PubChem CID 16898898) has the molecular formula C20H17F2N3O3S2 and a molecular weight of 449.50 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
PubChem CID16898898
Molecular FormulaC20H17F2N3O3S2
Molecular Weight449.50 g/mol
Exact Mass449.07
IUPAC NameN-(3,4-difluorophenyl)-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
SMILESCOc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(F)c(F)c3)cs2)c1
InChIInChI=1S/C20H17F2N3O3S2/c1-28-15-4-2-3-12(7-15)24-19(27)11-30-20-25-14(10-29-20)9-18(26)23-13-5-6-16(21)17(22)8-13/h2-8,10H,9,11H2,1H3,(H,23,26)(H,24,27)
InChIKeyHKCGUTJGUPBQKH-UHFFFAOYSA-N
XLogP4.34
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide (CID 16898898) is N-(3,4-difluorophenyl)-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide is COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(F)c(F)c3)cs2)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide?
The InChIKey is HKCGUTJGUPBQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3S2/c1-28-15-4-2-3-12(7-15)24-19(27)11-30-20-25-14(10-29-20)9-18(26)23-13-5-6-16(21)17(22)8-13/h2-8,10H,9,11H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-(3,4-difluorophenyl)-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide?
N-(3,4-difluorophenyl)-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide has a molecular weight of 449.50 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 16898898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).