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

C21H19FN2O4S — CID 19044413

IUPAC2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propan-2-yl-1,4-benzoxazin-2-yl]acetic acid
SMILESCC(C)c1ccc2c(c1)N(Cc1nc3cc(F)ccc3s1)C(=O)C(CC(=O)O)O2
InChIInChI=1S/C21H19FN2O4S/c1-11(2)12-3-5-16-15(7-12)24(21(27)17(28-16)9-20(25)26)10-19-23-14-8-13(22)4-6-18(14)29-19/h3-8,11,17H,9-10H2,1-2H3,(H,25,26)
InChIKeyMPVJTBYEDGNSBF-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.33
Rot. Bonds5

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

2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propan-2-yl-1,4-benzoxazin-2-yl]acetic acid (PubChem CID 19044413) has the molecular formula C21H19FN2O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propan-2-yl-1,4-benzoxazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propan-2-yl-1,4-benzoxazin-2-yl]acetic acid
PubChem CID19044413
Molecular FormulaC21H19FN2O4S
Molecular Weight414.46 g/mol
Exact Mass414.10
IUPAC Name2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propan-2-yl-1,4-benzoxazin-2-yl]acetic acid
SMILESCC(C)c1ccc2c(c1)N(Cc1nc3cc(F)ccc3s1)C(=O)C(CC(=O)O)O2
InChIInChI=1S/C21H19FN2O4S/c1-11(2)12-3-5-16-15(7-12)24(21(27)17(28-16)9-20(25)26)10-19-23-14-8-13(22)4-6-18(14)29-19/h3-8,11,17H,9-10H2,1-2H3,(H,25,26)
InChIKeyMPVJTBYEDGNSBF-UHFFFAOYSA-N
XLogP4.33
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propan-2-yl-1,4-benzoxazin-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propan-2-yl-1,4-benzoxazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propan-2-yl-1,4-benzoxazin-2-yl]acetic acid (CID 19044413) is 2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propan-2-yl-1,4-benzoxazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propan-2-yl-1,4-benzoxazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propan-2-yl-1,4-benzoxazin-2-yl]acetic acid is CC(C)c1ccc2c(c1)N(Cc1nc3cc(F)ccc3s1)C(=O)C(CC(=O)O)O2.
What is the InChIKey of 2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propan-2-yl-1,4-benzoxazin-2-yl]acetic acid?
The InChIKey is MPVJTBYEDGNSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S/c1-11(2)12-3-5-16-15(7-12)24(21(27)17(28-16)9-20(25)26)10-19-23-14-8-13(22)4-6-18(14)29-19/h3-8,11,17H,9-10H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propan-2-yl-1,4-benzoxazin-2-yl]acetic acid?
2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propan-2-yl-1,4-benzoxazin-2-yl]acetic acid has a molecular weight of 414.46 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propan-2-yl-1,4-benzoxazin-2-yl]acetic acid is sourced from PubChem (CID 19044413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).