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

C21H20N6O2S2 — CID 155592639

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

ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-cyclopropyl-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 155592639) has the molecular formula C21H20N6O2S2 and a molecular weight of 452.57 g/mol. Its IUPAC name is ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-cyclopropyl-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-cyclopropyl-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 155592639
• Molecular Formula: C21H20N6O2S2
• Molecular Weight: 452.57 g/mol
• Exact Mass: 452.11
• IUPAC Name: ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-cyclopropyl-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1csc(Nc2nnc(Nc3nc4ccccc4s3)c(C3CC3)c2C)n1
• InChI: InChI=1S/C21H20N6O2S2/c1-3-29-19(28)14-10-30-20(23-14)24-17-11(2)16(12-8-9-12)18(27-26-17)25-21-22-13-6-4-5-7-15(13)31-21/h4-7,10,12H,3,8-9H2,1-2H3,(H,22,25,27)(H,23,24,26)
• InChIKey: ZSKLDTPQVUHFCO-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 101.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.57
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-cyclopropyl-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (CID 155592639) is ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-cyclopropyl-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate.

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

The canonical SMILES for ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-cyclopropyl-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2nnc(Nc3nc4ccccc4s3)c(C3CC3)c2C)n1.

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

The InChIKey is ZSKLDTPQVUHFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S2/c1-3-29-19(28)14-10-30-20(23-14)24-17-11(2)16(12-8-9-12)18(27-26-17)25-21-22-13-6-4-5-7-15(13)31-21/h4-7,10,12H,3,8-9H2,1-2H3,(H,22,25,27)(H,23,24,26).

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

ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-cyclopropyl-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 452.57 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-cyclopropyl-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).