2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C35H32ClN5O4S2 — CID 59447491

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59447491) has the molecular formula C35H32ClN5O4S2 and a molecular weight of 686.26 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 59447491
• Molecular Formula: C35H32ClN5O4S2
• Molecular Weight: 686.26 g/mol
• Exact Mass: 685.16
• IUPAC Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(Cl)c1
• InChI: InChI=1S/C35H32ClN5O4S2/c1-40(2)17-6-8-22-14-15-28(26(36)20-22)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-23-9-5-10-24(25(23)21-41)32(42)39-34-37-27-11-3-4-12-29(27)46-34/h3-5,9-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)
• InChIKey: QGATUSVXNWAPRF-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.26
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 59447491) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(Cl)c1.

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

The InChIKey is QGATUSVXNWAPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN5O4S2/c1-40(2)17-6-8-22-14-15-28(26(36)20-22)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-23-9-5-10-24(25(23)21-41)32(42)39-34-37-27-11-3-4-12-29(27)46-34/h3-5,9-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42).

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

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 686.26 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59447491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).