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

C19H13F3N2O3S2 — CID 10252573

IUPAC2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid
SMILESCc1ccc2c(c1)N(Cc1nc3c(F)c(F)cc(F)c3s1)C(=O)C(CC(=O)O)S2
InChIInChI=1S/C19H13F3N2O3S2/c1-8-2-3-12-11(4-8)24(19(27)13(28-12)6-15(25)26)7-14-23-17-16(22)9(20)5-10(21)18(17)29-14/h2-5,13H,6-7H2,1H3,(H,25,26)
InChIKeyCAJPTYGSOFJVRE-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.50
Rot. Bonds4

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

2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid (PubChem CID 10252573) has the molecular formula C19H13F3N2O3S2 and a molecular weight of 438.45 g/mol. Its IUPAC name is 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid
PubChem CID10252573
Molecular FormulaC19H13F3N2O3S2
Molecular Weight438.45 g/mol
Exact Mass438.03
IUPAC Name2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid
SMILESCc1ccc2c(c1)N(Cc1nc3c(F)c(F)cc(F)c3s1)C(=O)C(CC(=O)O)S2
InChIInChI=1S/C19H13F3N2O3S2/c1-8-2-3-12-11(4-8)24(19(27)13(28-12)6-15(25)26)7-14-23-17-16(22)9(20)5-10(21)18(17)29-14/h2-5,13H,6-7H2,1H3,(H,25,26)
InChIKeyCAJPTYGSOFJVRE-UHFFFAOYSA-N
XLogP4.50
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.50
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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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid?
The IUPAC name of 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid (CID 10252573) is 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid.
What is the SMILES notation for 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid?
The canonical SMILES for 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid is Cc1ccc2c(c1)N(Cc1nc3c(F)c(F)cc(F)c3s1)C(=O)C(CC(=O)O)S2.
What is the InChIKey of 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid?
The InChIKey is CAJPTYGSOFJVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O3S2/c1-8-2-3-12-11(4-8)24(19(27)13(28-12)6-15(25)26)7-14-23-17-16(22)9(20)5-10(21)18(17)29-14/h2-5,13H,6-7H2,1H3,(H,25,26).
What are the key properties of 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid?
2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid has a molecular weight of 438.45 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid is sourced from PubChem (CID 10252573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).