2-[3-(benzo[e][1,3]benzothiazol-2-ylmethyl)-5-methyl-4-oxophthalazin-1-yl]acetic acid

C23H17N3O3S — CID 14810781

IUPAC2-[3-(benzo[e][1,3]benzothiazol-2-ylmethyl)-5-methyl-4-oxophthalazin-1-yl]acetic acid
SMILESCc1cccc2c(CC(=O)O)nn(Cc3nc4c(ccc5ccccc54)s3)c(=O)c12
InChIInChI=1S/C23H17N3O3S/c1-13-5-4-8-16-17(11-20(27)28)25-26(23(29)21(13)16)12-19-24-22-15-7-3-2-6-14(15)9-10-18(22)30-19/h2-10H,11-12H2,1H3,(H,27,28)
InChIKeyIWLUCNVYVFGYLC-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.14
Rot. Bonds4

About 2-[3-(benzo[e][1,3]benzothiazol-2-ylmethyl)-5-methyl-4-oxophthalazin-1-yl]acetic acid

2-[3-(benzo[e][1,3]benzothiazol-2-ylmethyl)-5-methyl-4-oxophthalazin-1-yl]acetic acid (PubChem CID 14810781) has the molecular formula C23H17N3O3S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[3-(benzo[e][1,3]benzothiazol-2-ylmethyl)-5-methyl-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(benzo[e][1,3]benzothiazol-2-ylmethyl)-5-methyl-4-oxophthalazin-1-yl]acetic acid
PubChem CID14810781
Molecular FormulaC23H17N3O3S
Molecular Weight415.47 g/mol
Exact Mass415.10
IUPAC Name2-[3-(benzo[e][1,3]benzothiazol-2-ylmethyl)-5-methyl-4-oxophthalazin-1-yl]acetic acid
SMILESCc1cccc2c(CC(=O)O)nn(Cc3nc4c(ccc5ccccc54)s3)c(=O)c12
InChIInChI=1S/C23H17N3O3S/c1-13-5-4-8-16-17(11-20(27)28)25-26(23(29)21(13)16)12-19-24-22-15-7-3-2-6-14(15)9-10-18(22)30-19/h2-10H,11-12H2,1H3,(H,27,28)
InChIKeyIWLUCNVYVFGYLC-UHFFFAOYSA-N
XLogP4.14
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzo[e][1,3]benzothiazol-2-ylmethyl)-5-methyl-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-(benzo[e][1,3]benzothiazol-2-ylmethyl)-5-methyl-4-oxophthalazin-1-yl]acetic acid (CID 14810781) is 2-[3-(benzo[e][1,3]benzothiazol-2-ylmethyl)-5-methyl-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(benzo[e][1,3]benzothiazol-2-ylmethyl)-5-methyl-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(benzo[e][1,3]benzothiazol-2-ylmethyl)-5-methyl-4-oxophthalazin-1-yl]acetic acid is Cc1cccc2c(CC(=O)O)nn(Cc3nc4c(ccc5ccccc54)s3)c(=O)c12.
What is the InChIKey of 2-[3-(benzo[e][1,3]benzothiazol-2-ylmethyl)-5-methyl-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is IWLUCNVYVFGYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3S/c1-13-5-4-8-16-17(11-20(27)28)25-26(23(29)21(13)16)12-19-24-22-15-7-3-2-6-14(15)9-10-18(22)30-19/h2-10H,11-12H2,1H3,(H,27,28).
What are the key properties of 2-[3-(benzo[e][1,3]benzothiazol-2-ylmethyl)-5-methyl-4-oxophthalazin-1-yl]acetic acid?
2-[3-(benzo[e][1,3]benzothiazol-2-ylmethyl)-5-methyl-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 415.47 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzo[e][1,3]benzothiazol-2-ylmethyl)-5-methyl-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 14810781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).