2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6,8-dimethyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid

C20H16F2N2O3S2 — CID 54480242

IUPAC2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6,8-dimethyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESCc1cc(C)c2c(c1)N(Cc1nc3ccc(F)c(F)c3s1)C(=O)C(CC(=O)O)S2
InChIInChI=1S/C20H16F2N2O3S2/c1-9-5-10(2)18-13(6-9)24(20(27)14(28-18)7-16(25)26)8-15-23-12-4-3-11(21)17(22)19(12)29-15/h3-6,14H,7-8H2,1-2H3,(H,25,26)
InChIKeyXOMCDSUPZLKXJW-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.67
Rot. Bonds4

About 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6,8-dimethyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid

2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6,8-dimethyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid (PubChem CID 54480242) has the molecular formula C20H16F2N2O3S2 and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6,8-dimethyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6,8-dimethyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
PubChem CID54480242
Molecular FormulaC20H16F2N2O3S2
Molecular Weight434.49 g/mol
Exact Mass434.06
IUPAC Name2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6,8-dimethyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESCc1cc(C)c2c(c1)N(Cc1nc3ccc(F)c(F)c3s1)C(=O)C(CC(=O)O)S2
InChIInChI=1S/C20H16F2N2O3S2/c1-9-5-10(2)18-13(6-9)24(20(27)14(28-18)7-16(25)26)8-15-23-12-4-3-11(21)17(22)19(12)29-15/h3-6,14H,7-8H2,1-2H3,(H,25,26)
InChIKeyXOMCDSUPZLKXJW-UHFFFAOYSA-N
XLogP4.67
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6,8-dimethyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6,8-dimethyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid (CID 54480242) is 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6,8-dimethyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6,8-dimethyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6,8-dimethyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid is Cc1cc(C)c2c(c1)N(Cc1nc3ccc(F)c(F)c3s1)C(=O)C(CC(=O)O)S2.
What is the InChIKey of 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6,8-dimethyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The InChIKey is XOMCDSUPZLKXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O3S2/c1-9-5-10(2)18-13(6-9)24(20(27)14(28-18)7-16(25)26)8-15-23-12-4-3-11(21)17(22)19(12)29-15/h3-6,14H,7-8H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6,8-dimethyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6,8-dimethyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid has a molecular weight of 434.49 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6,8-dimethyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid is sourced from PubChem (CID 54480242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).