2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide

C29H23N5O2S — CID 22978101

IUPAC2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide
SMILESCc1ccccc1C(=O)NNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C29H23N5O2S/c1-19-8-2-3-10-22(19)28(35)33-34-29(36)24-11-4-5-12-27(24)37-21-14-15-23-25(31-32-26(23)18-21)16-13-20-9-6-7-17-30-20/h2-18H,1H3,(H,31,32)(H,33,35)(H,34,36)/b16-13+
InChIKeyWCBQXQJSJCFSQB-DTQAZKPQSA-N
MW505.60 g/mol
LogP5.66
Rot. Bonds6

About 2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide

2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide (PubChem CID 22978101) has the molecular formula C29H23N5O2S and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide.

Molecular Properties

Compound Name2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide
PubChem CID22978101
Molecular FormulaC29H23N5O2S
Molecular Weight505.60 g/mol
Exact Mass505.16
IUPAC Name2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide
SMILESCc1ccccc1C(=O)NNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C29H23N5O2S/c1-19-8-2-3-10-22(19)28(35)33-34-29(36)24-11-4-5-12-27(24)37-21-14-15-23-25(31-32-26(23)18-21)16-13-20-9-6-7-17-30-20/h2-18H,1H3,(H,31,32)(H,33,35)(H,34,36)/b16-13+
InChIKeyWCBQXQJSJCFSQB-DTQAZKPQSA-N
XLogP5.66
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide?
The IUPAC name of 2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide (CID 22978101) is 2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide.
What is the SMILES notation for 2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide?
The canonical SMILES for 2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide is Cc1ccccc1C(=O)NNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of 2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide?
The InChIKey is WCBQXQJSJCFSQB-DTQAZKPQSA-N. The full InChI is InChI=1S/C29H23N5O2S/c1-19-8-2-3-10-22(19)28(35)33-34-29(36)24-11-4-5-12-27(24)37-21-14-15-23-25(31-32-26(23)18-21)16-13-20-9-6-7-17-30-20/h2-18H,1H3,(H,31,32)(H,33,35)(H,34,36)/b16-13+.
What are the key properties of 2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide?
2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide has a molecular weight of 505.60 g/mol, XLogP of 5.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide is sourced from PubChem (CID 22978101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).