ethyl 2-[2-[(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate

C19H19ClN2O4S — CID 24791070

IUPACethyl 2-[2-[(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CCNC(=O)c2oc3c(Cl)cc(C)cc3c2C)n1
InChIInChI=1S/C19H19ClN2O4S/c1-4-25-19(24)14-9-27-15(22-14)5-6-21-18(23)16-11(3)12-7-10(2)8-13(20)17(12)26-16/h7-9H,4-6H2,1-3H3,(H,21,23)
InChIKeyHEBZNFBELNPDMA-UHFFFAOYSA-N
MW406.89 g/mol
LogP4.31
Rot. Bonds6

About ethyl 2-[2-[(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate

ethyl 2-[2-[(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate (PubChem CID 24791070) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is ethyl 2-[2-[(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate
PubChem CID24791070
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Nameethyl 2-[2-[(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CCNC(=O)c2oc3c(Cl)cc(C)cc3c2C)n1
InChIInChI=1S/C19H19ClN2O4S/c1-4-25-19(24)14-9-27-15(22-14)5-6-21-18(23)16-11(3)12-7-10(2)8-13(20)17(12)26-16/h7-9H,4-6H2,1-3H3,(H,21,23)
InChIKeyHEBZNFBELNPDMA-UHFFFAOYSA-N
XLogP4.31
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-[(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate (CID 24791070) is ethyl 2-[2-[(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-[(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CCNC(=O)c2oc3c(Cl)cc(C)cc3c2C)n1.
What is the InChIKey of ethyl 2-[2-[(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is HEBZNFBELNPDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-4-25-19(24)14-9-27-15(22-14)5-6-21-18(23)16-11(3)12-7-10(2)8-13(20)17(12)26-16/h7-9H,4-6H2,1-3H3,(H,21,23).
What are the key properties of ethyl 2-[2-[(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-[(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 406.89 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 24791070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).