2-(1,3-benzothiazol-2-yl)-4-[3-(dimethylamino)propyliminomethyl]-5-phenyl-1H-pyrazol-3-one

C22H23N5OS — CID 3708690

IUPAC2-(1,3-benzothiazol-2-yl)-4-[3-(dimethylamino)propyliminomethyl]-5-phenyl-1H-pyrazol-3-one
SMILESCN(C)CCC/N=C/c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C22H23N5OS/c1-26(2)14-8-13-23-15-17-20(16-9-4-3-5-10-16)25-27(21(17)28)22-24-18-11-6-7-12-19(18)29-22/h3-7,9-12,15,25H,8,13-14H2,1-2H3/b23-15+
InChIKeyMHRQRCJKECOBTC-HZHRSRAPSA-N
MW405.53 g/mol
LogP3.81
Rot. Bonds7

About 2-(1,3-benzothiazol-2-yl)-4-[3-(dimethylamino)propyliminomethyl]-5-phenyl-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-[3-(dimethylamino)propyliminomethyl]-5-phenyl-1H-pyrazol-3-one (PubChem CID 3708690) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[3-(dimethylamino)propyliminomethyl]-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-[3-(dimethylamino)propyliminomethyl]-5-phenyl-1H-pyrazol-3-one
PubChem CID3708690
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-[3-(dimethylamino)propyliminomethyl]-5-phenyl-1H-pyrazol-3-one
SMILESCN(C)CCC/N=C/c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C22H23N5OS/c1-26(2)14-8-13-23-15-17-20(16-9-4-3-5-10-16)25-27(21(17)28)22-24-18-11-6-7-12-19(18)29-22/h3-7,9-12,15,25H,8,13-14H2,1-2H3/b23-15+
InChIKeyMHRQRCJKECOBTC-HZHRSRAPSA-N
XLogP3.81
TPSA66.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[3-(dimethylamino)propyliminomethyl]-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[3-(dimethylamino)propyliminomethyl]-5-phenyl-1H-pyrazol-3-one (CID 3708690) is 2-(1,3-benzothiazol-2-yl)-4-[3-(dimethylamino)propyliminomethyl]-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[3-(dimethylamino)propyliminomethyl]-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[3-(dimethylamino)propyliminomethyl]-5-phenyl-1H-pyrazol-3-one is CN(C)CCC/N=C/c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[3-(dimethylamino)propyliminomethyl]-5-phenyl-1H-pyrazol-3-one?
The InChIKey is MHRQRCJKECOBTC-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-26(2)14-8-13-23-15-17-20(16-9-4-3-5-10-16)25-27(21(17)28)22-24-18-11-6-7-12-19(18)29-22/h3-7,9-12,15,25H,8,13-14H2,1-2H3/b23-15+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[3-(dimethylamino)propyliminomethyl]-5-phenyl-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-[3-(dimethylamino)propyliminomethyl]-5-phenyl-1H-pyrazol-3-one has a molecular weight of 405.53 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-[3-(dimethylamino)propyliminomethyl]-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 3708690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).