2-[5-chloro-3-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid

C27H18ClFN4O3S — CID 52918675

IUPAC2-[5-chloro-3-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(-c2nn(Cc3nc4cc(F)ccc4s3)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)O
InChIInChI=1S/C27H18ClFN4O3S/c1-14-25(19-10-15(28)6-8-21(19)32(14)13-24(34)35)26-17-4-2-3-5-18(17)27(36)33(31-26)12-23-30-20-11-16(29)7-9-22(20)37-23/h2-11H,12-13H2,1H3,(H,34,35)
InChIKeyHACUMITWXWIJAG-UHFFFAOYSA-N
MW532.98 g/mol
LogP5.86
Rot. Bonds5

About 2-[5-chloro-3-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid

2-[5-chloro-3-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid (PubChem CID 52918675) has the molecular formula C27H18ClFN4O3S and a molecular weight of 532.98 g/mol. Its IUPAC name is 2-[5-chloro-3-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-3-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid
PubChem CID52918675
Molecular FormulaC27H18ClFN4O3S
Molecular Weight532.98 g/mol
Exact Mass532.08
IUPAC Name2-[5-chloro-3-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(-c2nn(Cc3nc4cc(F)ccc4s3)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)O
InChIInChI=1S/C27H18ClFN4O3S/c1-14-25(19-10-15(28)6-8-21(19)32(14)13-24(34)35)26-17-4-2-3-5-18(17)27(36)33(31-26)12-23-30-20-11-16(29)7-9-22(20)37-23/h2-11H,12-13H2,1H3,(H,34,35)
InChIKeyHACUMITWXWIJAG-UHFFFAOYSA-N
XLogP5.86
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.98
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[5-chloro-3-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid (CID 52918675) is 2-[5-chloro-3-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-3-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-3-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid is Cc1c(-c2nn(Cc3nc4cc(F)ccc4s3)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-chloro-3-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid?
The InChIKey is HACUMITWXWIJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN4O3S/c1-14-25(19-10-15(28)6-8-21(19)32(14)13-24(34)35)26-17-4-2-3-5-18(17)27(36)33(31-26)12-23-30-20-11-16(29)7-9-22(20)37-23/h2-11H,12-13H2,1H3,(H,34,35).
What are the key properties of 2-[5-chloro-3-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid?
2-[5-chloro-3-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid has a molecular weight of 532.98 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 52918675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).