2-[8-fluoro-3-oxo-4-[(4,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid

C18H10F4N2O4S — CID 19044407

IUPAC2-[8-fluoro-3-oxo-4-[(4,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
SMILESO=C(O)CC1Oc2c(F)cccc2N(Cc2nc3c(F)cc(F)c(F)c3s2)C1=O
InChIInChI=1S/C18H10F4N2O4S/c19-7-2-1-3-10-16(7)28-11(5-13(25)26)18(27)24(10)6-12-23-15-9(21)4-8(20)14(22)17(15)29-12/h1-4,11H,5-6H2,(H,25,26)
InChIKeySTGDKEYDQQUURB-UHFFFAOYSA-N
MW426.35 g/mol
LogP3.62
Rot. Bonds4

About 2-[8-fluoro-3-oxo-4-[(4,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid

2-[8-fluoro-3-oxo-4-[(4,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid (PubChem CID 19044407) has the molecular formula C18H10F4N2O4S and a molecular weight of 426.35 g/mol. Its IUPAC name is 2-[8-fluoro-3-oxo-4-[(4,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[8-fluoro-3-oxo-4-[(4,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
PubChem CID19044407
Molecular FormulaC18H10F4N2O4S
Molecular Weight426.35 g/mol
Exact Mass426.03
IUPAC Name2-[8-fluoro-3-oxo-4-[(4,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
SMILESO=C(O)CC1Oc2c(F)cccc2N(Cc2nc3c(F)cc(F)c(F)c3s2)C1=O
InChIInChI=1S/C18H10F4N2O4S/c19-7-2-1-3-10-16(7)28-11(5-13(25)26)18(27)24(10)6-12-23-15-9(21)4-8(20)14(22)17(15)29-12/h1-4,11H,5-6H2,(H,25,26)
InChIKeySTGDKEYDQQUURB-UHFFFAOYSA-N
XLogP3.62
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[8-fluoro-3-oxo-4-[(4,6,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
CID 19044598
2-[4-[(6-chloro-4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 19044644
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
2-[3-oxo-4-[(4,6,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
CID 19044458
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-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 15292328
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
2-[3-oxo-4-[(5,6,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
CID 19044566
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
2-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-5-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 19044446
2-[6-chloro-4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 19044480
2-[6-chloro-4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 19044357

Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-3-oxo-4-[(4,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid?
The IUPAC name of 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) is 2-[8-fluoro-3-oxo-4-[(4,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid.
What is the SMILES notation for 2-[8-fluoro-3-oxo-4-[(4,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid?
The canonical SMILES for 2-[8-fluoro-3-oxo-4-[(4,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid is O=C(O)CC1Oc2c(F)cccc2N(Cc2nc3c(F)cc(F)c(F)c3s2)C1=O.
What is the InChIKey of 2-[8-fluoro-3-oxo-4-[(4,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid?
The InChIKey is STGDKEYDQQUURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F4N2O4S/c19-7-2-1-3-10-16(7)28-11(5-13(25)26)18(27)24(10)6-12-23-15-9(21)4-8(20)14(22)17(15)29-12/h1-4,11H,5-6H2,(H,25,26).
What are the key properties of 2-[8-fluoro-3-oxo-4-[(4,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid?
2-[8-fluoro-3-oxo-4-[(4,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid has a molecular weight of 426.35 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-3-oxo-4-[(4,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid is sourced from PubChem (CID 19044407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).