3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;1-(1,3-benzothiazol-2-yl)propan-2-one;2-hydroxy-4-piperidin-1-ylbenzaldehyde;dihydrochloride

C63H61Cl2N7O7S3 — CID 159508700

About 3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;1-(1,3-benzothiazol-2-yl)propan-2-one;2-hydroxy-4-piperidin-1-ylbenzaldehyde;dihydrochloride

3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;1-(1,3-benzothiazol-2-yl)propan-2-one;2-hydroxy-4-piperidin-1-ylbenzaldehyde;dihydrochloride (PubChem CID 159508700) has the molecular formula C63H61Cl2N7O7S3 and a molecular weight of 1195.33 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;1-(1,3-benzothiazol-2-yl)propan-2-one;2-hydroxy-4-piperidin-1-ylbenzaldehyde;dihydrochloride.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;1-(1,3-benzothiazol-2-yl)propan-2-one;2-hydroxy-4-piperidin-1-ylbenzaldehyde;dihydrochloride
• PubChem CID: 159508700
• Molecular Formula: C63H61Cl2N7O7S3
• Molecular Weight: 1195.33 g/mol
• Exact Mass: 1193.32
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;1-(1,3-benzothiazol-2-yl)propan-2-one;2-hydroxy-4-piperidin-1-ylbenzaldehyde;dihydrochloride
• SMILES: CC(=O)Cc1nc2ccccc2s1.Cl.Cl.O=Cc1ccc(N2CCCCC2)cc1O.O=c1oc2cc(N3CCCCC3)ccc2cc1-c1nc2ccccc2s1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1nc2ccccc2s1
• InChI: InChI=1S/C21H18N2O2S.C20H17N3O2S.C12H15NO2.C10H9NOS.2ClH/c24-21-16(20-22-17-6-2-3-7-19(17)26-20)12-14-8-9-15(13-18(14)25-21)23-10-4-1-5-11-23;24-20-15(19-22-16-3-1-2-4-18(16)26-19)11-13-5-6-14(12-17(13)25-20)23-9-7-21-8-10-23;14-9-10-4-5-11(8-12(10)15)13-6-2-1-3-7-13;1-7(12)6-10-11-8-4-2-3-5-9(8)13-10;;/h2-3,6-9,12-13H,1,4-5,10-11H2;1-6,11-12,21H,7-10H2;4-5,8-9,15H,1-3,6-7H2;2-5H,6H2,1H3;2*1H
• InChIKey: RDXDDJQDALARDC-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 175.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.33
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;1-(1,3-benzothiazol-2-yl)propan-2-one;2-hydroxy-4-piperidin-1-ylbenzaldehyde;dihydrochloride?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;1-(1,3-benzothiazol-2-yl)propan-2-one;2-hydroxy-4-piperidin-1-ylbenzaldehyde;dihydrochloride (CID 159508700) is 3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;1-(1,3-benzothiazol-2-yl)propan-2-one;2-hydroxy-4-piperidin-1-ylbenzaldehyde;dihydrochloride.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;1-(1,3-benzothiazol-2-yl)propan-2-one;2-hydroxy-4-piperidin-1-ylbenzaldehyde;dihydrochloride?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;1-(1,3-benzothiazol-2-yl)propan-2-one;2-hydroxy-4-piperidin-1-ylbenzaldehyde;dihydrochloride is CC(=O)Cc1nc2ccccc2s1.Cl.Cl.O=Cc1ccc(N2CCCCC2)cc1O.O=c1oc2cc(N3CCCCC3)ccc2cc1-c1nc2ccccc2s1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1nc2ccccc2s1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;1-(1,3-benzothiazol-2-yl)propan-2-one;2-hydroxy-4-piperidin-1-ylbenzaldehyde;dihydrochloride?

The InChIKey is RDXDDJQDALARDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S.C20H17N3O2S.C12H15NO2.C10H9NOS.2ClH/c24-21-16(20-22-17-6-2-3-7-19(17)26-20)12-14-8-9-15(13-18(14)25-21)23-10-4-1-5-11-23;24-20-15(19-22-16-3-1-2-4-18(16)26-19)11-13-5-6-14(12-17(13)25-20)23-9-7-21-8-10-23;14-9-10-4-5-11(8-12(10)15)13-6-2-1-3-7-13;1-7(12)6-10-11-8-4-2-3-5-9(8)13-10;;/h2-3,6-9,12-13H,1,4-5,10-11H2;1-6,11-12,21H,7-10H2;4-5,8-9,15H,1-3,6-7H2;2-5H,6H2,1H3;2*1H.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;1-(1,3-benzothiazol-2-yl)propan-2-one;2-hydroxy-4-piperidin-1-ylbenzaldehyde;dihydrochloride?

3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;1-(1,3-benzothiazol-2-yl)propan-2-one;2-hydroxy-4-piperidin-1-ylbenzaldehyde;dihydrochloride has a molecular weight of 1195.33 g/mol, XLogP of 14.01, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;1-(1,3-benzothiazol-2-yl)propan-2-one;2-hydroxy-4-piperidin-1-ylbenzaldehyde;dihydrochloride is sourced from PubChem (CID 159508700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).