2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-3-phenylpyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide

C29H21N5O2S — CID 86288791

IUPAC2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-3-phenylpyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
SMILESCN1c2c(nn(-c3ccc(-c4nc5ccccc5[nH]4)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIInChI=1S/C29H21N5O2S/c1-33-28-26(22-11-5-8-14-25(22)37(33,35)36)32-34(27(28)19-9-3-2-4-10-19)21-17-15-20(16-18-21)29-30-23-12-6-7-13-24(23)31-29/h2-18H,1H3,(H,30,31)
InChIKeyVHNDEGIKHUJVBH-UHFFFAOYSA-N
MW503.59 g/mol
LogP5.89
Rot. Bonds3

About 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-3-phenylpyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide

2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-3-phenylpyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide (PubChem CID 86288791) has the molecular formula C29H21N5O2S and a molecular weight of 503.59 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-3-phenylpyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-3-phenylpyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
PubChem CID86288791
Molecular FormulaC29H21N5O2S
Molecular Weight503.59 g/mol
Exact Mass503.14
IUPAC Name2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-3-phenylpyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
SMILESCN1c2c(nn(-c3ccc(-c4nc5ccccc5[nH]4)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIInChI=1S/C29H21N5O2S/c1-33-28-26(22-11-5-8-14-25(22)37(33,35)36)32-34(27(28)19-9-3-2-4-10-19)21-17-15-20(16-18-21)29-30-23-12-6-7-13-24(23)31-29/h2-18H,1H3,(H,30,31)
InChIKeyVHNDEGIKHUJVBH-UHFFFAOYSA-N
XLogP5.89
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-3-phenylpyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide?
The IUPAC name of 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-3-phenylpyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide (CID 86288791) is 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-3-phenylpyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide.
What is the SMILES notation for 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-3-phenylpyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide?
The canonical SMILES for 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-3-phenylpyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide is CN1c2c(nn(-c3ccc(-c4nc5ccccc5[nH]4)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-3-phenylpyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide?
The InChIKey is VHNDEGIKHUJVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5O2S/c1-33-28-26(22-11-5-8-14-25(22)37(33,35)36)32-34(27(28)19-9-3-2-4-10-19)21-17-15-20(16-18-21)29-30-23-12-6-7-13-24(23)31-29/h2-18H,1H3,(H,30,31).
What are the key properties of 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-3-phenylpyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide?
2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-3-phenylpyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide has a molecular weight of 503.59 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-benzimidazol-2-yl)phenyl]-4-methyl-3-phenylpyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide is sourced from PubChem (CID 86288791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).