3-(1,3-benzothiazol-2-yl)-2-[3-[3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-4-oxochromen-6-yl]propyl]-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one

C48H47N5O6S2 — CID 123323797

About 3-(1,3-benzothiazol-2-yl)-2-[3-[3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-4-oxochromen-6-yl]propyl]-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one

3-(1,3-benzothiazol-2-yl)-2-[3-[3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-4-oxochromen-6-yl]propyl]-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one (PubChem CID 123323797) has the molecular formula C48H47N5O6S2 and a molecular weight of 854.07 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2-[3-[3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-4-oxochromen-6-yl]propyl]-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-2-[3-[3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-4-oxochromen-6-yl]propyl]-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
• PubChem CID: 123323797
• Molecular Formula: C48H47N5O6S2
• Molecular Weight: 854.07 g/mol
• Exact Mass: 853.30
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-2-[3-[3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-4-oxochromen-6-yl]propyl]-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
• SMILES: CC1CCN(Cc2c(O)c(CCCc3oc4c(CN5CCN(C)CC5)c(O)ccc4c(=O)c3-c3nc4ccccc4s3)cc3c(=O)c(-c4nc5ccccc5s4)coc23)CC1
• InChI: InChI=1S/C48H47N5O6S2/c1-28-16-18-52(19-17-28)26-33-42(55)29(24-31-43(56)34(27-58-45(31)33)47-49-35-9-3-5-12-39(35)60-47)8-7-11-38-41(48-50-36-10-4-6-13-40(36)61-48)44(57)30-14-15-37(54)32(46(30)59-38)25-53-22-20-51(2)21-23-53/h3-6,9-10,12-15,24,27-28,54-55H,7-8,11,16-23,25-26H2,1-2H3
• InChIKey: QTZHMXFARTYBTN-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 136.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.07
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-[3-[3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-4-oxochromen-6-yl]propyl]-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-[3-[3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-4-oxochromen-6-yl]propyl]-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one (CID 123323797) is 3-(1,3-benzothiazol-2-yl)-2-[3-[3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-4-oxochromen-6-yl]propyl]-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-2-[3-[3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-4-oxochromen-6-yl]propyl]-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2-[3-[3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-4-oxochromen-6-yl]propyl]-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one is CC1CCN(Cc2c(O)c(CCCc3oc4c(CN5CCN(C)CC5)c(O)ccc4c(=O)c3-c3nc4ccccc4s3)cc3c(=O)c(-c4nc5ccccc5s4)coc23)CC1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2-[3-[3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-4-oxochromen-6-yl]propyl]-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one?

The InChIKey is QTZHMXFARTYBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47N5O6S2/c1-28-16-18-52(19-17-28)26-33-42(55)29(24-31-43(56)34(27-58-45(31)33)47-49-35-9-3-5-12-39(35)60-47)8-7-11-38-41(48-50-36-10-4-6-13-40(36)61-48)44(57)30-14-15-37(54)32(46(30)59-38)25-53-22-20-51(2)21-23-53/h3-6,9-10,12-15,24,27-28,54-55H,7-8,11,16-23,25-26H2,1-2H3.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-2-[3-[3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-4-oxochromen-6-yl]propyl]-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one?

3-(1,3-benzothiazol-2-yl)-2-[3-[3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-4-oxochromen-6-yl]propyl]-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one has a molecular weight of 854.07 g/mol, XLogP of 9.02, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-2-[3-[3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-4-oxochromen-6-yl]propyl]-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one is sourced from PubChem (CID 123323797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).