[2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-quinolin-8-yloxypropyl)-1,3-thiazol-4-yl] hydrogen carbonate

C33H27N5O5S2 — CID 118113616

About [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-quinolin-8-yloxypropyl)-1,3-thiazol-4-yl] hydrogen carbonate

[2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-quinolin-8-yloxypropyl)-1,3-thiazol-4-yl] hydrogen carbonate (PubChem CID 118113616) has the molecular formula C33H27N5O5S2 and a molecular weight of 637.74 g/mol. Its IUPAC name is [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-quinolin-8-yloxypropyl)-1,3-thiazol-4-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-quinolin-8-yloxypropyl)-1,3-thiazol-4-yl] hydrogen carbonate
• PubChem CID: 118113616
• Molecular Formula: C33H27N5O5S2
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.15
• IUPAC Name: [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-quinolin-8-yloxypropyl)-1,3-thiazol-4-yl] hydrogen carbonate
• SMILES: O=C(O)Oc1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1cccc2cccnc12
• InChI: InChI=1S/C33H27N5O5S2/c39-29(36-31-35-24-11-1-2-13-26(24)44-31)22-10-3-7-20-15-17-38(19-23(20)22)32-37-30(43-33(40)41)27(45-32)14-6-18-42-25-12-4-8-21-9-5-16-34-28(21)25/h1-5,7-13,16H,6,14-15,17-19H2,(H,40,41)(H,35,36,39)
• InChIKey: LGIZOLITTAOHPW-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 126.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-quinolin-8-yloxypropyl)-1,3-thiazol-4-yl] hydrogen carbonate?

The IUPAC name of [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-quinolin-8-yloxypropyl)-1,3-thiazol-4-yl] hydrogen carbonate (CID 118113616) is [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-quinolin-8-yloxypropyl)-1,3-thiazol-4-yl] hydrogen carbonate.

What is the SMILES notation for [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-quinolin-8-yloxypropyl)-1,3-thiazol-4-yl] hydrogen carbonate?

The canonical SMILES for [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-quinolin-8-yloxypropyl)-1,3-thiazol-4-yl] hydrogen carbonate is O=C(O)Oc1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1cccc2cccnc12.

What is the InChIKey of [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-quinolin-8-yloxypropyl)-1,3-thiazol-4-yl] hydrogen carbonate?

The InChIKey is LGIZOLITTAOHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O5S2/c39-29(36-31-35-24-11-1-2-13-26(24)44-31)22-10-3-7-20-15-17-38(19-23(20)22)32-37-30(43-33(40)41)27(45-32)14-6-18-42-25-12-4-8-21-9-5-16-34-28(21)25/h1-5,7-13,16H,6,14-15,17-19H2,(H,40,41)(H,35,36,39).

What are the key properties of [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-quinolin-8-yloxypropyl)-1,3-thiazol-4-yl] hydrogen carbonate?

[2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-quinolin-8-yloxypropyl)-1,3-thiazol-4-yl] hydrogen carbonate has a molecular weight of 637.74 g/mol, XLogP of 7.18, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-quinolin-8-yloxypropyl)-1,3-thiazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 118113616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).