5-[4-(1,3-benzothiazol-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

C25H19N7O2S2 — CID 90386133

IUPAC5-[4-(1,3-benzothiazol-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nc(NCc3nc4ccccc4s3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C25H19N7O2S2/c26-36(33,34)18-12-17(13-27-14-18)24-30-25(28-15-22-29-20-8-4-5-9-21(20)35-22)23-19(10-11-32(23)31-24)16-6-2-1-3-7-16/h1-14H,15H2,(H2,26,33,34)(H,28,30,31)
InChIKeySNFPVDUDLNBIJX-UHFFFAOYSA-N
MW513.61 g/mol
LogP4.33
Rot. Bonds6

About 5-[4-(1,3-benzothiazol-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

5-[4-(1,3-benzothiazol-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 90386133) has the molecular formula C25H19N7O2S2 and a molecular weight of 513.61 g/mol. Its IUPAC name is 5-[4-(1,3-benzothiazol-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[4-(1,3-benzothiazol-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
PubChem CID90386133
Molecular FormulaC25H19N7O2S2
Molecular Weight513.61 g/mol
Exact Mass513.10
IUPAC Name5-[4-(1,3-benzothiazol-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nc(NCc3nc4ccccc4s3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C25H19N7O2S2/c26-36(33,34)18-12-17(13-27-14-18)24-30-25(28-15-22-29-20-8-4-5-9-21(20)35-22)23-19(10-11-32(23)31-24)16-6-2-1-3-7-16/h1-14H,15H2,(H2,26,33,34)(H,28,30,31)
InChIKeySNFPVDUDLNBIJX-UHFFFAOYSA-N
XLogP4.33
TPSA128.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzothiazol-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-[4-(1,3-benzothiazol-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 90386133) is 5-[4-(1,3-benzothiazol-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[4-(1,3-benzothiazol-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[4-(1,3-benzothiazol-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is NS(=O)(=O)c1cncc(-c2nc(NCc3nc4ccccc4s3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of 5-[4-(1,3-benzothiazol-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The InChIKey is SNFPVDUDLNBIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7O2S2/c26-36(33,34)18-12-17(13-27-14-18)24-30-25(28-15-22-29-20-8-4-5-9-21(20)35-22)23-19(10-11-32(23)31-24)16-6-2-1-3-7-16/h1-14H,15H2,(H2,26,33,34)(H,28,30,31).
What are the key properties of 5-[4-(1,3-benzothiazol-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
5-[4-(1,3-benzothiazol-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide has a molecular weight of 513.61 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzothiazol-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90386133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).