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

C19H16N2O4S2 — CID 54498490

IUPAC2-[4-[(7-methoxy-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESCOc1cccc2nc(CN3C(=O)C(CC(=O)O)Sc4ccccc43)sc12
InChIInChI=1S/C19H16N2O4S2/c1-25-13-7-4-5-11-18(13)27-16(20-11)10-21-12-6-2-3-8-14(12)26-15(19(21)24)9-17(22)23/h2-8,15H,9-10H2,1H3,(H,22,23)
InChIKeyYAUFXDVAUBQJHI-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.79
Rot. Bonds5

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

2-[4-[(7-methoxy-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid (PubChem CID 54498490) has the molecular formula C19H16N2O4S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[4-[(7-methoxy-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(7-methoxy-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
PubChem CID54498490
Molecular FormulaC19H16N2O4S2
Molecular Weight400.48 g/mol
Exact Mass400.06
IUPAC Name2-[4-[(7-methoxy-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESCOc1cccc2nc(CN3C(=O)C(CC(=O)O)Sc4ccccc43)sc12
InChIInChI=1S/C19H16N2O4S2/c1-25-13-7-4-5-11-18(13)27-16(20-11)10-21-12-6-2-3-8-14(12)26-15(19(21)24)9-17(22)23/h2-8,15H,9-10H2,1H3,(H,22,23)
InChIKeyYAUFXDVAUBQJHI-UHFFFAOYSA-N
XLogP3.79
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-methoxy-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(7-methoxy-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid (CID 54498490) is 2-[4-[(7-methoxy-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(7-methoxy-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(7-methoxy-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid is COc1cccc2nc(CN3C(=O)C(CC(=O)O)Sc4ccccc43)sc12.
What is the InChIKey of 2-[4-[(7-methoxy-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The InChIKey is YAUFXDVAUBQJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S2/c1-25-13-7-4-5-11-18(13)27-16(20-11)10-21-12-6-2-3-8-14(12)26-15(19(21)24)9-17(22)23/h2-8,15H,9-10H2,1H3,(H,22,23).
What are the key properties of 2-[4-[(7-methoxy-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
2-[4-[(7-methoxy-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid has a molecular weight of 400.48 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-methoxy-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid is sourced from PubChem (CID 54498490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).