4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one

C31H24N4OS — CID 135717815

IUPAC4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
SMILESC/C(=N\c1ccc(-c2nc3ccc(C)cc3s2)cc1)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C31H24N4OS/c1-20-13-18-26-27(19-20)37-30(33-26)23-14-16-24(17-15-23)32-21(2)28-29(22-9-5-3-6-10-22)34-35(31(28)36)25-11-7-4-8-12-25/h3-19,34H,1-2H3/b32-21+
InChIKeyUWOBRAIDNVYBPV-RUMWWMSVSA-N
MW500.63 g/mol
LogP7.56
Rot. Bonds5

About 4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one

4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one (PubChem CID 135717815) has the molecular formula C31H24N4OS and a molecular weight of 500.63 g/mol. Its IUPAC name is 4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
PubChem CID135717815
Molecular FormulaC31H24N4OS
Molecular Weight500.63 g/mol
Exact Mass500.17
IUPAC Name4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
SMILESC/C(=N\c1ccc(-c2nc3ccc(C)cc3s2)cc1)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C31H24N4OS/c1-20-13-18-26-27(19-20)37-30(33-26)23-14-16-24(17-15-23)32-21(2)28-29(22-9-5-3-6-10-22)34-35(31(28)36)25-11-7-4-8-12-25/h3-19,34H,1-2H3/b32-21+
InChIKeyUWOBRAIDNVYBPV-RUMWWMSVSA-N
XLogP7.56
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one (CID 135717815) is 4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one is C/C(=N\c1ccc(-c2nc3ccc(C)cc3s2)cc1)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one?
The InChIKey is UWOBRAIDNVYBPV-RUMWWMSVSA-N. The full InChI is InChI=1S/C31H24N4OS/c1-20-13-18-26-27(19-20)37-30(33-26)23-14-16-24(17-15-23)32-21(2)28-29(22-9-5-3-6-10-22)34-35(31(28)36)25-11-7-4-8-12-25/h3-19,34H,1-2H3/b32-21+.
What are the key properties of 4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one?
4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one has a molecular weight of 500.63 g/mol, XLogP of 7.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135717815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).