2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C33H32ClN7O3S2 — CID 155593766

About 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155593766) has the molecular formula C33H32ClN7O3S2 and a molecular weight of 674.25 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 155593766
• Molecular Formula: C33H32ClN7O3S2
• Molecular Weight: 674.25 g/mol
• Exact Mass: 673.17
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1nc(C(=O)O)c(CCCOc2ccc(C#CCN(C)C)cc2Cl)s1
• InChI: InChI=1S/C33H32ClN7O3S2/c1-20-22-10-7-17-41(30(22)39-38-29(20)37-32-35-24-11-4-5-12-26(24)45-32)33-36-28(31(42)43)27(46-33)13-8-18-44-25-15-14-21(19-23(25)34)9-6-16-40(2)3/h4-5,11-12,14-15,19H,7-8,10,13,16-18H2,1-3H3,(H,42,43)(H,35,37,38)
• InChIKey: NHBMFNWKPXJMPK-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 116.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.25
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 155593766) is 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-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-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1nc(C(=O)O)c(CCCOc2ccc(C#CCN(C)C)cc2Cl)s1.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is NHBMFNWKPXJMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN7O3S2/c1-20-22-10-7-17-41(30(22)39-38-29(20)37-32-35-24-11-4-5-12-26(24)45-32)33-36-28(31(42)43)27(46-33)13-8-18-44-25-15-14-21(19-23(25)34)9-6-16-40(2)3/h4-5,11-12,14-15,19H,7-8,10,13,16-18H2,1-3H3,(H,42,43)(H,35,37,38).

What are the key properties of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 674.25 g/mol, XLogP of 6.96, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-chloro-4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155593766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).