4-[2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one

C32H27N5O2S — CID 86583044

IUPAC4-[2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one
SMILESCNc1nc2ccc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2s1
InChIInChI=1S/C32H27N5O2S/c1-19-14-16-23(28(33)26(19)21-15-17-24-25(18-21)40-32(34-2)35-24)30(38)27-29(20-10-6-4-7-11-20)36(3)37(31(27)39)22-12-8-5-9-13-22/h4-18H,33H2,1-3H3,(H,34,35)
InChIKeyXUIZYNXJUPSUNY-UHFFFAOYSA-N
MW545.67 g/mol
LogP6.28
Rot. Bonds6

About 4-[2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one

4-[2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one (PubChem CID 86583044) has the molecular formula C32H27N5O2S and a molecular weight of 545.67 g/mol. Its IUPAC name is 4-[2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name4-[2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one
PubChem CID86583044
Molecular FormulaC32H27N5O2S
Molecular Weight545.67 g/mol
Exact Mass545.19
IUPAC Name4-[2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one
SMILESCNc1nc2ccc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2s1
InChIInChI=1S/C32H27N5O2S/c1-19-14-16-23(28(33)26(19)21-15-17-24-25(18-21)40-32(34-2)35-24)30(38)27-29(20-10-6-4-7-11-20)36(3)37(31(27)39)22-12-8-5-9-13-22/h4-18H,33H2,1-3H3,(H,34,35)
InChIKeyXUIZYNXJUPSUNY-UHFFFAOYSA-N
XLogP6.28
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.67
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one?
The IUPAC name of 4-[2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one (CID 86583044) is 4-[2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one.
What is the SMILES notation for 4-[2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one?
The canonical SMILES for 4-[2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one is CNc1nc2ccc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2s1.
What is the InChIKey of 4-[2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one?
The InChIKey is XUIZYNXJUPSUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O2S/c1-19-14-16-23(28(33)26(19)21-15-17-24-25(18-21)40-32(34-2)35-24)30(38)27-29(20-10-6-4-7-11-20)36(3)37(31(27)39)22-12-8-5-9-13-22/h4-18H,33H2,1-3H3,(H,34,35).
What are the key properties of 4-[2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one?
4-[2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one has a molecular weight of 545.67 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 86583044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).