2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C31H34FN7O3S2 — CID 155592289

IUPAC2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(N(C)c2nc(C(=O)O)c(CCCOc3ccc(CCCN(C)C)cc3F)s2)nnc1Nc1nc2ccccc2s1
InChIInChI=1S/C31H34FN7O3S2/c1-19-17-26(36-37-28(19)35-30-33-22-10-5-6-11-24(22)43-30)39(4)31-34-27(29(40)41)25(44-31)12-8-16-42-23-14-13-20(18-21(23)32)9-7-15-38(2)3/h5-6,10-11,13-14,17-18H,7-9,12,15-16H2,1-4H3,(H,40,41)(H,33,35,37)
InChIKeyPPRAHKLWCIEOAQ-UHFFFAOYSA-N
MW635.79 g/mol
LogP6.71
Rot. Bonds14

About 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155592289) has the molecular formula C31H34FN7O3S2 and a molecular weight of 635.79 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID155592289
Molecular FormulaC31H34FN7O3S2
Molecular Weight635.79 g/mol
Exact Mass635.21
IUPAC Name2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(N(C)c2nc(C(=O)O)c(CCCOc3ccc(CCCN(C)C)cc3F)s2)nnc1Nc1nc2ccccc2s1
InChIInChI=1S/C31H34FN7O3S2/c1-19-17-26(36-37-28(19)35-30-33-22-10-5-6-11-24(22)43-30)39(4)31-34-27(29(40)41)25(44-31)12-8-16-42-23-14-13-20(18-21(23)32)9-7-15-38(2)3/h5-6,10-11,13-14,17-18H,7-9,12,15-16H2,1-4H3,(H,40,41)(H,33,35,37)
InChIKeyPPRAHKLWCIEOAQ-UHFFFAOYSA-N
XLogP6.71
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500635.79
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)propyl]-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-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 155592289) is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is Cc1cc(N(C)c2nc(C(=O)O)c(CCCOc3ccc(CCCN(C)C)cc3F)s2)nnc1Nc1nc2ccccc2s1.
What is the InChIKey of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PPRAHKLWCIEOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O3S2/c1-19-17-26(36-37-28(19)35-30-33-22-10-5-6-11-24(22)43-30)39(4)31-34-27(29(40)41)25(44-31)12-8-16-42-23-14-13-20(18-21(23)32)9-7-15-38(2)3/h5-6,10-11,13-14,17-18H,7-9,12,15-16H2,1-4H3,(H,40,41)(H,33,35,37).
What are the key properties of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 635.79 g/mol, XLogP of 6.71, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155592289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).