methyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate

C20H16F2N2O4S — CID 19044547

IUPACmethyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate
SMILESCOC(=O)CC1Oc2ccc(C)cc2N(Cc2nc3cc(F)c(F)cc3s2)C1=O
InChIInChI=1S/C20H16F2N2O4S/c1-10-3-4-15-14(5-10)24(20(26)16(28-15)8-19(25)27-2)9-18-23-13-6-11(21)12(22)7-17(13)29-18/h3-7,16H,8-9H2,1-2H3
InChIKeyJGAIXAIRNVKHIW-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.74
Rot. Bonds4

About methyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate

methyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate (PubChem CID 19044547) has the molecular formula C20H16F2N2O4S and a molecular weight of 418.42 g/mol. Its IUPAC name is methyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate
PubChem CID19044547
Molecular FormulaC20H16F2N2O4S
Molecular Weight418.42 g/mol
Exact Mass418.08
IUPAC Namemethyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate
SMILESCOC(=O)CC1Oc2ccc(C)cc2N(Cc2nc3cc(F)c(F)cc3s2)C1=O
InChIInChI=1S/C20H16F2N2O4S/c1-10-3-4-15-14(5-10)24(20(26)16(28-15)8-19(25)27-2)9-18-23-13-6-11(21)12(22)7-17(13)29-18/h3-7,16H,8-9H2,1-2H3
InChIKeyJGAIXAIRNVKHIW-UHFFFAOYSA-N
XLogP3.74
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of methyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate (CID 19044547) is methyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate is COC(=O)CC1Oc2ccc(C)cc2N(Cc2nc3cc(F)c(F)cc3s2)C1=O.
What is the InChIKey of methyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate?
The InChIKey is JGAIXAIRNVKHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O4S/c1-10-3-4-15-14(5-10)24(20(26)16(28-15)8-19(25)27-2)9-18-23-13-6-11(21)12(22)7-17(13)29-18/h3-7,16H,8-9H2,1-2H3.
What are the key properties of methyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate?
methyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate has a molecular weight of 418.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 19044547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).