ethyl 2-[2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate

C16H16F2N2O4S2 — CID 8014362

IUPACethyl 2-[2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C16H16F2N2O4S2/c1-2-23-14(22)7-11-8-25-16(20-11)26-9-13(21)19-10-3-5-12(6-4-10)24-15(17)18/h3-6,8,15H,2,7,9H2,1H3,(H,19,21)
InChIKeyQQRAYUYNWBEBLM-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.58
Rot. Bonds9

About ethyl 2-[2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 8014362) has the molecular formula C16H16F2N2O4S2 and a molecular weight of 402.44 g/mol. Its IUPAC name is ethyl 2-[2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
PubChem CID8014362
Molecular FormulaC16H16F2N2O4S2
Molecular Weight402.44 g/mol
Exact Mass402.05
IUPAC Nameethyl 2-[2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C16H16F2N2O4S2/c1-2-23-14(22)7-11-8-25-16(20-11)26-9-13(21)19-10-3-5-12(6-4-10)24-15(17)18/h3-6,8,15H,2,7,9H2,1H3,(H,19,21)
InChIKeyQQRAYUYNWBEBLM-UHFFFAOYSA-N
XLogP3.58
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (CID 8014362) is ethyl 2-[2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(SCC(=O)Nc2ccc(OC(F)F)cc2)n1.
What is the InChIKey of ethyl 2-[2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The InChIKey is QQRAYUYNWBEBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O4S2/c1-2-23-14(22)7-11-8-25-16(20-11)26-9-13(21)19-10-3-5-12(6-4-10)24-15(17)18/h3-6,8,15H,2,7,9H2,1H3,(H,19,21).
What are the key properties of ethyl 2-[2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 402.44 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 8014362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).