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

C39H44FN7O7S2 — CID 155593854

IUPAC2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[bis[(3S)-3,4-dihydroxybutyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1nc(C(=O)O)c(CCCOc2ccc(C#CCN(CC[C@H](O)CO)CC[C@H](O)CO)cc2F)s1
InChIInChI=1S/C39H44FN7O7S2/c1-24-28-8-5-17-47(36(28)45-44-35(24)43-38-41-30-9-2-3-10-32(30)55-38)39-42-34(37(52)53)33(56-39)11-6-20-54-31-13-12-25(21-29(31)40)7-4-16-46(18-14-26(50)22-48)19-15-27(51)23-49/h2-3,9-10,12-13,21,26-27,48-51H,5-6,8,11,14-20,22-23H2,1H3,(H,52,53)(H,41,43,44)/t26-,27-/m0/s1
InChIKeyDVZMALQZDNKESR-SVBPBHIXSA-N
MW805.95 g/mol
LogP4.67
Rot. Bonds18

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-[bis[(3S)-3,4-dihydroxybutyl]amino]prop-1-ynyl]-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-[bis[(3S)-3,4-dihydroxybutyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155593854) has the molecular formula C39H44FN7O7S2 and a molecular weight of 805.95 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-[bis[(3S)-3,4-dihydroxybutyl]amino]prop-1-ynyl]-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-[bis[(3S)-3,4-dihydroxybutyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID155593854
Molecular FormulaC39H44FN7O7S2
Molecular Weight805.95 g/mol
Exact Mass805.27
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-[bis[(3S)-3,4-dihydroxybutyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1nc(C(=O)O)c(CCCOc2ccc(C#CCN(CC[C@H](O)CO)CC[C@H](O)CO)cc2F)s1
InChIInChI=1S/C39H44FN7O7S2/c1-24-28-8-5-17-47(36(28)45-44-35(24)43-38-41-30-9-2-3-10-32(30)55-38)39-42-34(37(52)53)33(56-39)11-6-20-54-31-13-12-25(21-29(31)40)7-4-16-46(18-14-26(50)22-48)19-15-27(51)23-49/h2-3,9-10,12-13,21,26-27,48-51H,5-6,8,11,14-20,22-23H2,1H3,(H,52,53)(H,41,43,44)/t26-,27-/m0/s1
InChIKeyDVZMALQZDNKESR-SVBPBHIXSA-N
XLogP4.67
TPSA197.52 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.95
LogP ≤ 54.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-[bis[(3S)-3,4-dihydroxybutyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid with MolForge

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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-[bis[(3S)-3,4-dihydroxybutyl]amino]prop-1-ynyl]-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-[bis[(3S)-3,4-dihydroxybutyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 155593854) 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-[bis[(3S)-3,4-dihydroxybutyl]amino]prop-1-ynyl]-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-[bis[(3S)-3,4-dihydroxybutyl]amino]prop-1-ynyl]-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-[bis[(3S)-3,4-dihydroxybutyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1nc(C(=O)O)c(CCCOc2ccc(C#CCN(CC[C@H](O)CO)CC[C@H](O)CO)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-[bis[(3S)-3,4-dihydroxybutyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DVZMALQZDNKESR-SVBPBHIXSA-N. The full InChI is InChI=1S/C39H44FN7O7S2/c1-24-28-8-5-17-47(36(28)45-44-35(24)43-38-41-30-9-2-3-10-32(30)55-38)39-42-34(37(52)53)33(56-39)11-6-20-54-31-13-12-25(21-29(31)40)7-4-16-46(18-14-26(50)22-48)19-15-27(51)23-49/h2-3,9-10,12-13,21,26-27,48-51H,5-6,8,11,14-20,22-23H2,1H3,(H,52,53)(H,41,43,44)/t26-,27-/m0/s1.
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-[bis[(3S)-3,4-dihydroxybutyl]amino]prop-1-ynyl]-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-[bis[(3S)-3,4-dihydroxybutyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 805.95 g/mol, XLogP of 4.67, 18 rotatable bonds, 6 hydrogen bond donors, and 15 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-[bis[(3S)-3,4-dihydroxybutyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155593854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).