2-[[1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetic acid

C19H13ClN4O5S — CID 54749345

IUPAC2-[[1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cccnc2n(Cc2nc3cc(Cl)ccc3s2)c1=O
InChIInChI=1S/C19H13ClN4O5S/c20-9-3-4-12-11(6-9)23-13(30-12)8-24-17-10(2-1-5-21-17)16(27)15(19(24)29)18(28)22-7-14(25)26/h1-6,27H,7-8H2,(H,22,28)(H,25,26)
InChIKeyWAYLPHTZPASFTH-UHFFFAOYSA-N
MW444.86 g/mol
LogP2.23
Rot. Bonds5

About 2-[[1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetic acid

2-[[1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetic acid (PubChem CID 54749345) has the molecular formula C19H13ClN4O5S and a molecular weight of 444.86 g/mol. Its IUPAC name is 2-[[1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetic acid
PubChem CID54749345
Molecular FormulaC19H13ClN4O5S
Molecular Weight444.86 g/mol
Exact Mass444.03
IUPAC Name2-[[1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cccnc2n(Cc2nc3cc(Cl)ccc3s2)c1=O
InChIInChI=1S/C19H13ClN4O5S/c20-9-3-4-12-11(6-9)23-13(30-12)8-24-17-10(2-1-5-21-17)16(27)15(19(24)29)18(28)22-7-14(25)26/h1-6,27H,7-8H2,(H,22,28)(H,25,26)
InChIKeyWAYLPHTZPASFTH-UHFFFAOYSA-N
XLogP2.23
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.86
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetic acid (CID 54749345) is 2-[[1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2cccnc2n(Cc2nc3cc(Cl)ccc3s2)c1=O.
What is the InChIKey of 2-[[1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetic acid?
The InChIKey is WAYLPHTZPASFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O5S/c20-9-3-4-12-11(6-9)23-13(30-12)8-24-17-10(2-1-5-21-17)16(27)15(19(24)29)18(28)22-7-14(25)26/h1-6,27H,7-8H2,(H,22,28)(H,25,26).
What are the key properties of 2-[[1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetic acid?
2-[[1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetic acid has a molecular weight of 444.86 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54749345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).