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

C18H12FN3O3S — CID 14810720

IUPAC2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3cc(F)ccc3s2)c(=O)c2ccccc12
InChIInChI=1S/C18H12FN3O3S/c19-10-5-6-15-14(7-10)20-16(26-15)9-22-18(25)12-4-2-1-3-11(12)13(21-22)8-17(23)24/h1-7H,8-9H2,(H,23,24)
InChIKeyQUBABKJOUGUHAK-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.82
Rot. Bonds4

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

2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid (PubChem CID 14810720) has the molecular formula C18H12FN3O3S and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
PubChem CID14810720
Molecular FormulaC18H12FN3O3S
Molecular Weight369.38 g/mol
Exact Mass369.06
IUPAC Name2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3cc(F)ccc3s2)c(=O)c2ccccc12
InChIInChI=1S/C18H12FN3O3S/c19-10-5-6-15-14(7-10)20-16(26-15)9-22-18(25)12-4-2-1-3-11(12)13(21-22)8-17(23)24/h1-7H,8-9H2,(H,23,24)
InChIKeyQUBABKJOUGUHAK-UHFFFAOYSA-N
XLogP2.82
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Zopolrestat
CID 1613
2-(4-Oxo-3-((5-(trifluoromethyl)-1,3-benzothiazol-2-yl)methyl)thieno(3,4-d)pyridazin-1-yl)acetic acid
CID 132260161
[3-(7-Chloro-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810737
[3-(5,7-Difluoro-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14519545
3-(5-Bromobenzothiazole-2-ylmethyl)-4-oxo-3H-phthalazin-1-ylacetic acid
CID 14810637
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methylbenzamide
CID 8085236
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-fluoro-N-methylbenzamide
CID 16316743
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2,4-difluoro-N-methylbenzamide
CID 16320216
3-[2-(5-Trifluoromethyl-2-benzothiazolyl)ethyl]-3,4-dihydro-4-oxophthalazine-1-acetic acid
CID 14519546
(3-Benzothiazol-2-ylmethyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-acetic acid
CID 14810714
[4-Oxo-3-(4-trifluoromethyl-benzothiazol-2-ylmethyl)-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810717
[3-(5-Chloro-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810721

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid (CID 14810720) is 2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid is O=C(O)Cc1nn(Cc2nc3cc(F)ccc3s2)c(=O)c2ccccc12.
What is the InChIKey of 2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is QUBABKJOUGUHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O3S/c19-10-5-6-15-14(7-10)20-16(26-15)9-22-18(25)12-4-2-1-3-11(12)13(21-22)8-17(23)24/h1-7H,8-9H2,(H,23,24).
What are the key properties of 2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 369.38 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 14810720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).