[2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-4-yl] hydrogen carbonate

C35H33N5O5S2 — CID 118113640

About [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-4-yl] hydrogen carbonate

[2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-4-yl] hydrogen carbonate (PubChem CID 118113640) has the molecular formula C35H33N5O5S2 and a molecular weight of 667.81 g/mol. Its IUPAC name is [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-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-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-4-yl] hydrogen carbonate
• PubChem CID: 118113640
• Molecular Formula: C35H33N5O5S2
• Molecular Weight: 667.81 g/mol
• Exact Mass: 667.19
• IUPAC Name: [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-4-yl] hydrogen carbonate
• SMILES: CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2OC(=O)O)cc1
• InChI: InChI=1S/C35H33N5O5S2/c1-39(2)19-6-8-23-14-16-25(17-15-23)44-21-7-13-30-32(45-35(42)43)38-34(47-30)40-20-18-24-9-5-10-26(27(24)22-40)31(41)37-33-36-28-11-3-4-12-29(28)46-33/h3-5,9-12,14-17H,7,13,18-22H2,1-2H3,(H,42,43)(H,36,37,41)
• InChIKey: SRQHSRSLIXIILY-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 117.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.81
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-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-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-4-yl] hydrogen carbonate (CID 118113640) is [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-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-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-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-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-4-yl] hydrogen carbonate is CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2OC(=O)O)cc1.

What is the InChIKey of [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-4-yl] hydrogen carbonate?

The InChIKey is SRQHSRSLIXIILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O5S2/c1-39(2)19-6-8-23-14-16-25(17-15-23)44-21-7-13-30-32(45-35(42)43)38-34(47-30)40-20-18-24-9-5-10-26(27(24)22-40)31(41)37-33-36-28-11-3-4-12-29(28)46-33/h3-5,9-12,14-17H,7,13,18-22H2,1-2H3,(H,42,43)(H,36,37,41).

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

[2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-4-yl] hydrogen carbonate has a molecular weight of 667.81 g/mol, XLogP of 6.55, 10 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-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 118113640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).