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

C21H19FN2O3S2 — CID 54186814

IUPAC2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propyl-1,4-benzothiazin-2-yl]acetic acid
SMILESCCCc1ccc2c(c1)N(Cc1nc3cc(F)ccc3s1)C(=O)C(CC(=O)O)S2
InChIInChI=1S/C21H19FN2O3S2/c1-2-3-12-4-6-17-15(8-12)24(21(27)18(28-17)10-20(25)26)11-19-23-14-9-13(22)5-7-16(14)29-19/h4-9,18H,2-3,10-11H2,1H3,(H,25,26)
InChIKeyPFQSZXCXKZAIFO-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.87
Rot. Bonds6

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

2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propyl-1,4-benzothiazin-2-yl]acetic acid (PubChem CID 54186814) has the molecular formula C21H19FN2O3S2 and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propyl-1,4-benzothiazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propyl-1,4-benzothiazin-2-yl]acetic acid
PubChem CID54186814
Molecular FormulaC21H19FN2O3S2
Molecular Weight430.53 g/mol
Exact Mass430.08
IUPAC Name2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propyl-1,4-benzothiazin-2-yl]acetic acid
SMILESCCCc1ccc2c(c1)N(Cc1nc3cc(F)ccc3s1)C(=O)C(CC(=O)O)S2
InChIInChI=1S/C21H19FN2O3S2/c1-2-3-12-4-6-17-15(8-12)24(21(27)18(28-17)10-20(25)26)11-19-23-14-9-13(22)5-7-16(14)29-19/h4-9,18H,2-3,10-11H2,1H3,(H,25,26)
InChIKeyPFQSZXCXKZAIFO-UHFFFAOYSA-N
XLogP4.87
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propyl-1,4-benzothiazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propyl-1,4-benzothiazin-2-yl]acetic acid (CID 54186814) is 2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propyl-1,4-benzothiazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propyl-1,4-benzothiazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propyl-1,4-benzothiazin-2-yl]acetic acid is CCCc1ccc2c(c1)N(Cc1nc3cc(F)ccc3s1)C(=O)C(CC(=O)O)S2.
What is the InChIKey of 2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propyl-1,4-benzothiazin-2-yl]acetic acid?
The InChIKey is PFQSZXCXKZAIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S2/c1-2-3-12-4-6-17-15(8-12)24(21(27)18(28-17)10-20(25)26)11-19-23-14-9-13(22)5-7-16(14)29-19/h4-9,18H,2-3,10-11H2,1H3,(H,25,26).
What are the key properties of 2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propyl-1,4-benzothiazin-2-yl]acetic acid?
2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propyl-1,4-benzothiazin-2-yl]acetic acid has a molecular weight of 430.53 g/mol, XLogP of 4.87, 6 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-propyl-1,4-benzothiazin-2-yl]acetic acid is sourced from PubChem (CID 54186814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).