N-(1,3-benzothiazol-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

C28H19N5OS2 — CID 134145902

IUPACN-(1,3-benzothiazol-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESO=C(Nc1ccc2ncsc2c1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C28H19N5OS2/c34-28(31-19-9-13-24-27(15-19)35-17-30-24)22-6-1-2-7-26(22)36-20-10-11-21-23(32-33-25(21)16-20)12-8-18-5-3-4-14-29-18/h1-17H,(H,31,34)(H,32,33)/b12-8+
InChIKeyJTUMMKSDEDYEQJ-XYOKQWHBSA-N
MW505.63 g/mol
LogP7.14
Rot. Bonds6

About N-(1,3-benzothiazol-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

N-(1,3-benzothiazol-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 134145902) has the molecular formula C28H19N5OS2 and a molecular weight of 505.63 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
PubChem CID134145902
Molecular FormulaC28H19N5OS2
Molecular Weight505.63 g/mol
Exact Mass505.10
IUPAC NameN-(1,3-benzothiazol-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESO=C(Nc1ccc2ncsc2c1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C28H19N5OS2/c34-28(31-19-9-13-24-27(15-19)35-17-30-24)22-6-1-2-7-26(22)36-20-10-11-21-23(32-33-25(21)16-20)12-8-18-5-3-4-14-29-18/h1-17H,(H,31,34)(H,32,33)/b12-8+
InChIKeyJTUMMKSDEDYEQJ-XYOKQWHBSA-N
XLogP7.14
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The IUPAC name of N-(1,3-benzothiazol-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 134145902) is N-(1,3-benzothiazol-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The canonical SMILES for N-(1,3-benzothiazol-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is O=C(Nc1ccc2ncsc2c1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of N-(1,3-benzothiazol-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The InChIKey is JTUMMKSDEDYEQJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C28H19N5OS2/c34-28(31-19-9-13-24-27(15-19)35-17-30-24)22-6-1-2-7-26(22)36-20-10-11-21-23(32-33-25(21)16-20)12-8-18-5-3-4-14-29-18/h1-17H,(H,31,34)(H,32,33)/b12-8+.
What are the key properties of N-(1,3-benzothiazol-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
N-(1,3-benzothiazol-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 505.63 g/mol, XLogP of 7.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 134145902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).