methyl 4-chloro-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-1,3-thiazole-5-carboxylate

C15H14ClF2N3O3S — CID 133424925

IUPACmethyl 4-chloro-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-1,3-thiazole-5-carboxylate
SMILESCCN(CC(=O)Nc1c(F)cccc1F)c1nc(Cl)c(C(=O)OC)s1
InChIInChI=1S/C15H14ClF2N3O3S/c1-3-21(15-20-13(16)12(25-15)14(23)24-2)7-10(22)19-11-8(17)5-4-6-9(11)18/h4-6H,3,7H2,1-2H3,(H,19,22)
InChIKeyNMVDSEOZWXOMDV-UHFFFAOYSA-N
MW389.81 g/mol
LogP3.33
Rot. Bonds6

About methyl 4-chloro-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-1,3-thiazole-5-carboxylate (PubChem CID 133424925) has the molecular formula C15H14ClF2N3O3S and a molecular weight of 389.81 g/mol. Its IUPAC name is methyl 4-chloro-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-1,3-thiazole-5-carboxylate
PubChem CID133424925
Molecular FormulaC15H14ClF2N3O3S
Molecular Weight389.81 g/mol
Exact Mass389.04
IUPAC Namemethyl 4-chloro-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-1,3-thiazole-5-carboxylate
SMILESCCN(CC(=O)Nc1c(F)cccc1F)c1nc(Cl)c(C(=O)OC)s1
InChIInChI=1S/C15H14ClF2N3O3S/c1-3-21(15-20-13(16)12(25-15)14(23)24-2)7-10(22)19-11-8(17)5-4-6-9(11)18/h4-6H,3,7H2,1-2H3,(H,19,22)
InChIKeyNMVDSEOZWXOMDV-UHFFFAOYSA-N
XLogP3.33
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-1,3-thiazole-5-carboxylate (CID 133424925) is methyl 4-chloro-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-1,3-thiazole-5-carboxylate is CCN(CC(=O)Nc1c(F)cccc1F)c1nc(Cl)c(C(=O)OC)s1.
What is the InChIKey of methyl 4-chloro-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is NMVDSEOZWXOMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2N3O3S/c1-3-21(15-20-13(16)12(25-15)14(23)24-2)7-10(22)19-11-8(17)5-4-6-9(11)18/h4-6H,3,7H2,1-2H3,(H,19,22).
What are the key properties of methyl 4-chloro-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 389.81 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133424925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).