methyl 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetate

C20H15F3N2O4S — CID 19044369

IUPACmethyl 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetate
SMILESCOC(=O)CC1Oc2ccc(C)cc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O
InChIInChI=1S/C20H15F3N2O4S/c1-9-3-4-13-12(5-9)25(20(27)14(29-13)7-16(26)28-2)8-15-24-18-17(23)10(21)6-11(22)19(18)30-15/h3-6,14H,7-8H2,1-2H3
InChIKeyFSANDMPYEUBPCW-UHFFFAOYSA-N
MW436.41 g/mol
LogP3.88
Rot. Bonds4

About methyl 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetate

methyl 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetate (PubChem CID 19044369) has the molecular formula C20H15F3N2O4S and a molecular weight of 436.41 g/mol. Its IUPAC name is methyl 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetate
PubChem CID19044369
Molecular FormulaC20H15F3N2O4S
Molecular Weight436.41 g/mol
Exact Mass436.07
IUPAC Namemethyl 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetate
SMILESCOC(=O)CC1Oc2ccc(C)cc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O
InChIInChI=1S/C20H15F3N2O4S/c1-9-3-4-13-12(5-9)25(20(27)14(29-13)7-16(26)28-2)8-15-24-18-17(23)10(21)6-11(22)19(18)30-15/h3-6,14H,7-8H2,1-2H3
InChIKeyFSANDMPYEUBPCW-UHFFFAOYSA-N
XLogP3.88
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 19044547
2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 15292328
methyl 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 19044425
ethyl 2-[6-chloro-4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 19044489
2-[7-methyl-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
CID 19044541
ethyl 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 19044625
methyl 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 19044289
2-[6-chloro-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
CID 19044607
ethyl 2-[5-methyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetate
CID 22079021
2-[8-fluoro-3-oxo-4-[(4,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
CID 19044407
2-[6-fluoro-3-oxo-4-[(4,6,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
CID 19044375
2-[4-[(6-chloro-4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 19044644

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of methyl 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetate (CID 19044369) is methyl 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for methyl 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetate is COC(=O)CC1Oc2ccc(C)cc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O.
What is the InChIKey of methyl 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetate?
The InChIKey is FSANDMPYEUBPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O4S/c1-9-3-4-13-12(5-9)25(20(27)14(29-13)7-16(26)28-2)8-15-24-18-17(23)10(21)6-11(22)19(18)30-15/h3-6,14H,7-8H2,1-2H3.
What are the key properties of methyl 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetate?
methyl 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetate has a molecular weight of 436.41 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 19044369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).