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

C19H13F3N2O4S — CID 19044541

IUPAC2-[7-methyl-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
SMILESCc1ccc2c(c1)OC(CC(=O)O)C(=O)N2Cc1nc2cc(F)c(F)c(F)c2s1
InChIInChI=1S/C19H13F3N2O4S/c1-8-2-3-11-12(4-8)28-13(6-15(25)26)19(27)24(11)7-14-23-10-5-9(20)16(21)17(22)18(10)29-14/h2-5,13H,6-7H2,1H3,(H,25,26)
InChIKeyGEKAHCHBRGMHGC-UHFFFAOYSA-N
MW422.38 g/mol
LogP3.79
Rot. Bonds4

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

2-[7-methyl-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid (PubChem CID 19044541) has the molecular formula C19H13F3N2O4S and a molecular weight of 422.38 g/mol. Its IUPAC name is 2-[7-methyl-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-methyl-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
PubChem CID19044541
Molecular FormulaC19H13F3N2O4S
Molecular Weight422.38 g/mol
Exact Mass422.05
IUPAC Name2-[7-methyl-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
SMILESCc1ccc2c(c1)OC(CC(=O)O)C(=O)N2Cc1nc2cc(F)c(F)c(F)c2s1
InChIInChI=1S/C19H13F3N2O4S/c1-8-2-3-11-12(4-8)28-13(6-15(25)26)19(27)24(11)7-14-23-10-5-9(20)16(21)17(22)18(10)29-14/h2-5,13H,6-7H2,1H3,(H,25,26)
InChIKeyGEKAHCHBRGMHGC-UHFFFAOYSA-N
XLogP3.79
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 53.79
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-[7-methyl-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-[7-methyl-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid (CID 19044541) is 2-[7-methyl-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-[7-methyl-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-[7-methyl-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid is Cc1ccc2c(c1)OC(CC(=O)O)C(=O)N2Cc1nc2cc(F)c(F)c(F)c2s1.
What is the InChIKey of 2-[7-methyl-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid?
The InChIKey is GEKAHCHBRGMHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O4S/c1-8-2-3-11-12(4-8)28-13(6-15(25)26)19(27)24(11)7-14-23-10-5-9(20)16(21)17(22)18(10)29-14/h2-5,13H,6-7H2,1H3,(H,25,26).
What are the key properties of 2-[7-methyl-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid?
2-[7-methyl-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 422.38 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-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 19044541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).