[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C27H27N5O6S — CID 24817889

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 24817889) has the molecular formula C27H27N5O6S and a molecular weight of 549.61 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

• Compound Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
• PubChem CID: 24817889
• Molecular Formula: C27H27N5O6S
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.17
• IUPAC Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
• SMILES: CCCN(C(=O)COC(=O)C12CCC(=O)N1c1ccccc1S2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C27H27N5O6S/c1-2-14-30(22-23(28)31(26(37)29-24(22)35)15-17-8-4-3-5-9-17)21(34)16-38-25(36)27-13-12-20(33)32(27)18-10-6-7-11-19(18)39-27/h3-11H,2,12-16,28H2,1H3,(H,29,35,37)
• InChIKey: GMLXZECEHPGZPR-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 147.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?

The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 24817889) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?

The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is CCCN(C(=O)COC(=O)C12CCC(=O)N1c1ccccc1S2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.

What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?

The InChIKey is GMLXZECEHPGZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O6S/c1-2-14-30(22-23(28)31(26(37)29-24(22)35)15-17-8-4-3-5-9-17)21(34)16-38-25(36)27-13-12-20(33)32(27)18-10-6-7-11-19(18)39-27/h3-11H,2,12-16,28H2,1H3,(H,29,35,37).

What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 549.61 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 24817889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).