2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C32H30FN7O3S2 — CID 155593509

IUPAC2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Nc2nc3ccccc3s2)nnc2c1CCN2c1nc(C(=O)O)c(CCCOc2ccc(C#CCN(C)C)cc2F)s1
InChIInChI=1S/C32H30FN7O3S2/c1-19-21-14-16-40(29(21)38-37-28(19)36-31-34-23-9-4-5-10-25(23)44-31)32-35-27(30(41)42)26(45-32)11-7-17-43-24-13-12-20(18-22(24)33)8-6-15-39(2)3/h4-5,9-10,12-13,18H,7,11,14-17H2,1-3H3,(H,41,42)(H,34,36,37)
InChIKeyCFVRHJVXZNNSOC-UHFFFAOYSA-N
MW643.77 g/mol
LogP6.05
Rot. Bonds10

About 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155593509) has the molecular formula C32H30FN7O3S2 and a molecular weight of 643.77 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID155593509
Molecular FormulaC32H30FN7O3S2
Molecular Weight643.77 g/mol
Exact Mass643.18
IUPAC Name2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Nc2nc3ccccc3s2)nnc2c1CCN2c1nc(C(=O)O)c(CCCOc2ccc(C#CCN(C)C)cc2F)s1
InChIInChI=1S/C32H30FN7O3S2/c1-19-21-14-16-40(29(21)38-37-28(19)36-31-34-23-9-4-5-10-25(23)44-31)32-35-27(30(41)42)26(45-32)11-7-17-43-24-13-12-20(18-22(24)33)8-6-15-39(2)3/h4-5,9-10,12-13,18H,7,11,14-17H2,1-3H3,(H,41,42)(H,34,36,37)
InChIKeyCFVRHJVXZNNSOC-UHFFFAOYSA-N
XLogP6.05
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.77
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[3-[4-[3-(dimethylamino)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-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[3-[4-[3-(dimethylamino)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-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 155593509) is 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[3-[4-[3-(dimethylamino)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-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[3-[4-[3-(dimethylamino)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-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is Cc1c(Nc2nc3ccccc3s2)nnc2c1CCN2c1nc(C(=O)O)c(CCCOc2ccc(C#CCN(C)C)cc2F)s1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CFVRHJVXZNNSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O3S2/c1-19-21-14-16-40(29(21)38-37-28(19)36-31-34-23-9-4-5-10-25(23)44-31)32-35-27(30(41)42)26(45-32)11-7-17-43-24-13-12-20(18-22(24)33)8-6-15-39(2)3/h4-5,9-10,12-13,18H,7,11,14-17H2,1-3H3,(H,41,42)(H,34,36,37).
What are the key properties of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 643.77 g/mol, XLogP of 6.05, 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-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155593509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).