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

C18H10ClF3N2O4S — CID 19044607

IUPAC2-[6-chloro-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
SMILESO=C(O)CC1Oc2ccc(Cl)cc2N(Cc2nc3cc(F)c(F)c(F)c3s2)C1=O
InChIInChI=1S/C18H10ClF3N2O4S/c19-7-1-2-11-10(3-7)24(18(27)12(28-11)5-14(25)26)6-13-23-9-4-8(20)15(21)16(22)17(9)29-13/h1-4,12H,5-6H2,(H,25,26)
InChIKeyCGWMCFJBAINHBD-UHFFFAOYSA-N
MW442.80 g/mol
LogP4.14
Rot. Bonds4

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

2-[6-chloro-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid (PubChem CID 19044607) has the molecular formula C18H10ClF3N2O4S and a molecular weight of 442.80 g/mol. Its IUPAC name is 2-[6-chloro-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
PubChem CID19044607
Molecular FormulaC18H10ClF3N2O4S
Molecular Weight442.80 g/mol
Exact Mass442.00
IUPAC Name2-[6-chloro-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
SMILESO=C(O)CC1Oc2ccc(Cl)cc2N(Cc2nc3cc(F)c(F)c(F)c3s2)C1=O
InChIInChI=1S/C18H10ClF3N2O4S/c19-7-1-2-11-10(3-7)24(18(27)12(28-11)5-14(25)26)6-13-23-9-4-8(20)15(21)16(22)17(9)29-13/h1-4,12H,5-6H2,(H,25,26)
InChIKeyCGWMCFJBAINHBD-UHFFFAOYSA-N
XLogP4.14
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.80
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid?
The IUPAC name of 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) is 2-[6-chloro-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid is O=C(O)CC1Oc2ccc(Cl)cc2N(Cc2nc3cc(F)c(F)c(F)c3s2)C1=O.
What is the InChIKey of 2-[6-chloro-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid?
The InChIKey is CGWMCFJBAINHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF3N2O4S/c19-7-1-2-11-10(3-7)24(18(27)12(28-11)5-14(25)26)6-13-23-9-4-8(20)15(21)16(22)17(9)29-13/h1-4,12H,5-6H2,(H,25,26).
What are the key properties of 2-[6-chloro-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid?
2-[6-chloro-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid has a molecular weight of 442.80 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid is sourced from PubChem (CID 19044607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).