2-[[4-methoxy-8-methyl-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]-1-pyrrolidin-1-ylethanone

C23H31N7O3S2 — CID 24890284

About 2-[[4-methoxy-8-methyl-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]-1-pyrrolidin-1-ylethanone

2-[[4-methoxy-8-methyl-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]-1-pyrrolidin-1-ylethanone (PubChem CID 24890284) has the molecular formula C23H31N7O3S2 and a molecular weight of 517.68 g/mol. Its IUPAC name is 2-[[4-methoxy-8-methyl-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[[4-methoxy-8-methyl-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]-1-pyrrolidin-1-ylethanone
• PubChem CID: 24890284
• Molecular Formula: C23H31N7O3S2
• Molecular Weight: 517.68 g/mol
• Exact Mass: 517.19
• IUPAC Name: 2-[[4-methoxy-8-methyl-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]-1-pyrrolidin-1-ylethanone
• SMILES: COc1c2nc(NCC(=O)N3CCCC3)sc2c(C)c2sc(NCC(=O)N3CCN(C)CC3)nc12
• InChI: InChI=1S/C23H31N7O3S2/c1-14-20-17(26-22(34-20)24-12-15(31)29-6-4-5-7-29)19(33-3)18-21(14)35-23(27-18)25-13-16(32)30-10-8-28(2)9-11-30/h4-13H2,1-3H3,(H,24,26)(H,25,27)
• InChIKey: RMYSURSQUNNNST-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.68
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-8-methyl-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]-1-pyrrolidin-1-ylethanone?

The IUPAC name of 2-[[4-methoxy-8-methyl-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]-1-pyrrolidin-1-ylethanone (CID 24890284) is 2-[[4-methoxy-8-methyl-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for 2-[[4-methoxy-8-methyl-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 2-[[4-methoxy-8-methyl-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]-1-pyrrolidin-1-ylethanone is COc1c2nc(NCC(=O)N3CCCC3)sc2c(C)c2sc(NCC(=O)N3CCN(C)CC3)nc12.

What is the InChIKey of 2-[[4-methoxy-8-methyl-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]-1-pyrrolidin-1-ylethanone?

The InChIKey is RMYSURSQUNNNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3S2/c1-14-20-17(26-22(34-20)24-12-15(31)29-6-4-5-7-29)19(33-3)18-21(14)35-23(27-18)25-13-16(32)30-10-8-28(2)9-11-30/h4-13H2,1-3H3,(H,24,26)(H,25,27).

What are the key properties of 2-[[4-methoxy-8-methyl-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]-1-pyrrolidin-1-ylethanone?

2-[[4-methoxy-8-methyl-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]-1-pyrrolidin-1-ylethanone has a molecular weight of 517.68 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-methoxy-8-methyl-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 24890284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).