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

C33H36FN7O3S2 — CID 155593577

IUPAC2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1nc(C(=O)O)c(CCCOc2ccc(CCCN(C)C)cc2F)s1
InChIInChI=1S/C33H36FN7O3S2/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,6-10,13,16-18H2,1-3H3,(H,42,43)(H,35,37,38)
InChIKeyHMAVLZFLLQNAOY-UHFFFAOYSA-N
MW661.83 g/mol
LogP7.02
Rot. Bonds13

About 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]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-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155593577) has the molecular formula C33H36FN7O3S2 and a molecular weight of 661.83 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-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID155593577
Molecular FormulaC33H36FN7O3S2
Molecular Weight661.83 g/mol
Exact Mass661.23
IUPAC Name2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1nc(C(=O)O)c(CCCOc2ccc(CCCN(C)C)cc2F)s1
InChIInChI=1S/C33H36FN7O3S2/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,6-10,13,16-18H2,1-3H3,(H,42,43)(H,35,37,38)
InChIKeyHMAVLZFLLQNAOY-UHFFFAOYSA-N
XLogP7.02
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.83
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]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-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 155593577) is 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]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-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]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-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1nc(C(=O)O)c(CCCOc2ccc(CCCN(C)C)cc2F)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-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HMAVLZFLLQNAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O3S2/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,6-10,13,16-18H2,1-3H3,(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-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]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-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 661.83 g/mol, XLogP of 7.02, 13 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-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155593577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).