6-[4-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]-1H-pyrazol-5-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one

C36H23N3O6S — CID 171037578

About 6-[4-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]-1H-pyrazol-5-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one

6-[4-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]-1H-pyrazol-5-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one (PubChem CID 171037578) has the molecular formula C36H23N3O6S and a molecular weight of 625.66 g/mol. Its IUPAC name is 6-[4-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]-1H-pyrazol-5-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one.

Molecular Properties

• Compound Name: 6-[4-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]-1H-pyrazol-5-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one
• PubChem CID: 171037578
• Molecular Formula: C36H23N3O6S
• Molecular Weight: 625.66 g/mol
• Exact Mass: 625.13
• IUPAC Name: 6-[4-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]-1H-pyrazol-5-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one
• SMILES: Cc1c(O)c(-c2[nH]ncc2Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc23)cc2c(-c3ccccc3)cc(=O)oc12
• InChI: InChI=1S/C36H23N3O6S/c1-18-32(42)25(15-23-22(16-30(41)44-33(18)23)19-7-3-2-4-8-19)31-21(17-37-39-31)14-24-28(40)12-11-20-13-26(36(43)45-34(20)24)35-38-27-9-5-6-10-29(27)46-35/h2-13,15-17,40,42H,14H2,1H3,(H,37,39)
• InChIKey: FLWCNZUUPXYQCI-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 142.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.66
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]-1H-pyrazol-5-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one?

The IUPAC name of 6-[4-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]-1H-pyrazol-5-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one (CID 171037578) is 6-[4-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]-1H-pyrazol-5-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one.

What is the SMILES notation for 6-[4-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]-1H-pyrazol-5-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one?

The canonical SMILES for 6-[4-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]-1H-pyrazol-5-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one is Cc1c(O)c(-c2[nH]ncc2Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc23)cc2c(-c3ccccc3)cc(=O)oc12.

What is the InChIKey of 6-[4-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]-1H-pyrazol-5-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one?

The InChIKey is FLWCNZUUPXYQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N3O6S/c1-18-32(42)25(15-23-22(16-30(41)44-33(18)23)19-7-3-2-4-8-19)31-21(17-37-39-31)14-24-28(40)12-11-20-13-26(36(43)45-34(20)24)35-38-27-9-5-6-10-29(27)46-35/h2-13,15-17,40,42H,14H2,1H3,(H,37,39).

What are the key properties of 6-[4-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]-1H-pyrazol-5-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one?

6-[4-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]-1H-pyrazol-5-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one has a molecular weight of 625.66 g/mol, XLogP of 7.54, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]-1H-pyrazol-5-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one is sourced from PubChem (CID 171037578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).