methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]amino]-1,3-thiazole-4-carboxylate

C24H26N6O4S2 — CID 155592468

About methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]amino]-1,3-thiazole-4-carboxylate

methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 155592468) has the molecular formula C24H26N6O4S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 155592468
• Molecular Formula: C24H26N6O4S2
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.15
• IUPAC Name: methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]amino]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(N(CCC2COC(C)(C)O2)c2cc(C)c(Nc3nc4ccccc4s3)nn2)n1
• InChI: InChI=1S/C24H26N6O4S2/c1-14-11-19(28-29-20(14)27-22-25-16-7-5-6-8-18(16)36-22)30(10-9-15-12-33-24(2,3)34-15)23-26-17(13-35-23)21(31)32-4/h5-8,11,13,15H,9-10,12H2,1-4H3,(H,25,27,29)
• InChIKey: PQLILUOJHXEZON-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 111.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]amino]-1,3-thiazole-4-carboxylate (CID 155592468) is methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]amino]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]amino]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(N(CCC2COC(C)(C)O2)c2cc(C)c(Nc3nc4ccccc4s3)nn2)n1.

What is the InChIKey of methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]amino]-1,3-thiazole-4-carboxylate?

The InChIKey is PQLILUOJHXEZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4S2/c1-14-11-19(28-29-20(14)27-22-25-16-7-5-6-8-18(16)36-22)30(10-9-15-12-33-24(2,3)34-15)23-26-17(13-35-23)21(31)32-4/h5-8,11,13,15H,9-10,12H2,1-4H3,(H,25,27,29).

What are the key properties of methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]amino]-1,3-thiazole-4-carboxylate?

methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 526.64 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).