ethyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorobenzoate

C20H19F3N2O4S — CID 53380747

IUPACethyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorobenzoate
SMILESCCOC(=O)c1cccc(-c2ccc3c(c2)N(C)S(=O)(=O)N3CC2CC2(F)F)c1F
InChIInChI=1S/C20H19F3N2O4S/c1-3-29-19(26)15-6-4-5-14(18(15)21)12-7-8-16-17(9-12)24(2)30(27,28)25(16)11-13-10-20(13,22)23/h4-9,13H,3,10-11H2,1-2H3
InChIKeyCSMZYKXAWRBHOW-UHFFFAOYSA-N
MW440.44 g/mol
LogP3.83
Rot. Bonds5

About ethyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorobenzoate

ethyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorobenzoate (PubChem CID 53380747) has the molecular formula C20H19F3N2O4S and a molecular weight of 440.44 g/mol. Its IUPAC name is ethyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorobenzoate
PubChem CID53380747
Molecular FormulaC20H19F3N2O4S
Molecular Weight440.44 g/mol
Exact Mass440.10
IUPAC Nameethyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorobenzoate
SMILESCCOC(=O)c1cccc(-c2ccc3c(c2)N(C)S(=O)(=O)N3CC2CC2(F)F)c1F
InChIInChI=1S/C20H19F3N2O4S/c1-3-29-19(26)15-6-4-5-14(18(15)21)12-7-8-16-17(9-12)24(2)30(27,28)25(16)11-13-10-20(13,22)23/h4-9,13H,3,10-11H2,1-2H3
InChIKeyCSMZYKXAWRBHOW-UHFFFAOYSA-N
XLogP3.83
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorobenzoate?
The IUPAC name of ethyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorobenzoate (CID 53380747) is ethyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorobenzoate.
What is the SMILES notation for ethyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorobenzoate?
The canonical SMILES for ethyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorobenzoate is CCOC(=O)c1cccc(-c2ccc3c(c2)N(C)S(=O)(=O)N3CC2CC2(F)F)c1F.
What is the InChIKey of ethyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorobenzoate?
The InChIKey is CSMZYKXAWRBHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4S/c1-3-29-19(26)15-6-4-5-14(18(15)21)12-7-8-16-17(9-12)24(2)30(27,28)25(16)11-13-10-20(13,22)23/h4-9,13H,3,10-11H2,1-2H3.
What are the key properties of ethyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorobenzoate?
ethyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorobenzoate has a molecular weight of 440.44 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorobenzoate is sourced from PubChem (CID 53380747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).