4-(1,3-benzothiazol-2-ylmethylsulfanyl)-2-phenylphthalazin-1-one

C22H15N3OS2 — CID 71338251

IUPAC4-(1,3-benzothiazol-2-ylmethylsulfanyl)-2-phenylphthalazin-1-one
SMILESO=c1c2ccccc2c(SCc2nc3ccccc3s2)nn1-c1ccccc1
InChIInChI=1S/C22H15N3OS2/c26-22-17-11-5-4-10-16(17)21(24-25(22)15-8-2-1-3-9-15)27-14-20-23-18-12-6-7-13-19(18)28-20/h1-13H,14H2
InChIKeyZZXTWUJMPLSITN-UHFFFAOYSA-N
MW401.52 g/mol
LogP5.29
Rot. Bonds4

About 4-(1,3-benzothiazol-2-ylmethylsulfanyl)-2-phenylphthalazin-1-one

4-(1,3-benzothiazol-2-ylmethylsulfanyl)-2-phenylphthalazin-1-one (PubChem CID 71338251) has the molecular formula C22H15N3OS2 and a molecular weight of 401.52 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylmethylsulfanyl)-2-phenylphthalazin-1-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylmethylsulfanyl)-2-phenylphthalazin-1-one
PubChem CID71338251
Molecular FormulaC22H15N3OS2
Molecular Weight401.52 g/mol
Exact Mass401.07
IUPAC Name4-(1,3-benzothiazol-2-ylmethylsulfanyl)-2-phenylphthalazin-1-one
SMILESO=c1c2ccccc2c(SCc2nc3ccccc3s2)nn1-c1ccccc1
InChIInChI=1S/C22H15N3OS2/c26-22-17-11-5-4-10-16(17)21(24-25(22)15-8-2-1-3-9-15)27-14-20-23-18-12-6-7-13-19(18)28-20/h1-13H,14H2
InChIKeyZZXTWUJMPLSITN-UHFFFAOYSA-N
XLogP5.29
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.52
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-benzothiazole
CID 2345708
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-cyclopropylquinazolin-4-one
CID 8980128
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-butan-2-yl]quinazolin-4-one
CID 7428168
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(3,4-dimethoxyphenyl)quinazolin-4-one
CID 4802315
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyphenyl)quinazolin-4-one
CID 4809800
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2371958
3-(1,3-benzothiazol-2-ylmethyl)quinazolin-4-one
CID 2362738
N-(1,3-benzothiazol-2-ylmethyl)-6-oxo-1-phenylpyridazine-3-carboxamide
CID 31848361
4-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine
CID 7906124
5-(1,3-benzothiazol-2-ylmethylsulfanyl)furan-2-carboxylic acid
CID 63941621
1,3-benzothiazol-2-ylmethylsulfanylmethanethiol
CID 152704956
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 2576421

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylmethylsulfanyl)-2-phenylphthalazin-1-one?
The IUPAC name of 4-(1,3-benzothiazol-2-ylmethylsulfanyl)-2-phenylphthalazin-1-one (CID 71338251) is 4-(1,3-benzothiazol-2-ylmethylsulfanyl)-2-phenylphthalazin-1-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylmethylsulfanyl)-2-phenylphthalazin-1-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylmethylsulfanyl)-2-phenylphthalazin-1-one is O=c1c2ccccc2c(SCc2nc3ccccc3s2)nn1-c1ccccc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylmethylsulfanyl)-2-phenylphthalazin-1-one?
The InChIKey is ZZXTWUJMPLSITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3OS2/c26-22-17-11-5-4-10-16(17)21(24-25(22)15-8-2-1-3-9-15)27-14-20-23-18-12-6-7-13-19(18)28-20/h1-13H,14H2.
What are the key properties of 4-(1,3-benzothiazol-2-ylmethylsulfanyl)-2-phenylphthalazin-1-one?
4-(1,3-benzothiazol-2-ylmethylsulfanyl)-2-phenylphthalazin-1-one has a molecular weight of 401.52 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylmethylsulfanyl)-2-phenylphthalazin-1-one is sourced from PubChem (CID 71338251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).