2-[[6-(1,3-benzothiazol-2-ylamino)-4-methyl-5-propan-2-ylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid

C20H19N5O2S2 — CID 167702389

About 2-[[6-(1,3-benzothiazol-2-ylamino)-4-methyl-5-propan-2-ylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid

2-[[6-(1,3-benzothiazol-2-ylamino)-4-methyl-5-propan-2-ylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 167702389) has the molecular formula C20H19N5O2S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-4-methyl-5-propan-2-ylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-4-methyl-5-propan-2-ylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 167702389
• Molecular Formula: C20H19N5O2S2
• Molecular Weight: 425.54 g/mol
• Exact Mass: 425.10
• IUPAC Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-4-methyl-5-propan-2-ylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1c(Cc2nc(C(=O)O)cs2)nnc(Nc2nc3ccccc3s2)c1C(C)C
• InChI: InChI=1S/C20H19N5O2S2/c1-10(2)17-11(3)13(8-16-21-14(9-28-16)19(26)27)24-25-18(17)23-20-22-12-6-4-5-7-15(12)29-20/h4-7,9-10H,8H2,1-3H3,(H,26,27)(H,22,23,25)
• InChIKey: YPADYPVNHQDGRU-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 100.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-4-methyl-5-propan-2-ylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-4-methyl-5-propan-2-ylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 167702389) is 2-[[6-(1,3-benzothiazol-2-ylamino)-4-methyl-5-propan-2-ylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[[6-(1,3-benzothiazol-2-ylamino)-4-methyl-5-propan-2-ylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[6-(1,3-benzothiazol-2-ylamino)-4-methyl-5-propan-2-ylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid is Cc1c(Cc2nc(C(=O)O)cs2)nnc(Nc2nc3ccccc3s2)c1C(C)C.

What is the InChIKey of 2-[[6-(1,3-benzothiazol-2-ylamino)-4-methyl-5-propan-2-ylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is YPADYPVNHQDGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S2/c1-10(2)17-11(3)13(8-16-21-14(9-28-16)19(26)27)24-25-18(17)23-20-22-12-6-4-5-7-15(12)29-20/h4-7,9-10H,8H2,1-3H3,(H,26,27)(H,22,23,25).

What are the key properties of 2-[[6-(1,3-benzothiazol-2-ylamino)-4-methyl-5-propan-2-ylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?

2-[[6-(1,3-benzothiazol-2-ylamino)-4-methyl-5-propan-2-ylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 425.54 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(1,3-benzothiazol-2-ylamino)-4-methyl-5-propan-2-ylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167702389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).