2-[6-amino-5-[(E)-1-amino-1-(1,3-benzothiazol-2-ylamino)prop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C35H39FN8O3S2 — CID 170596905

About 2-[6-amino-5-[(E)-1-amino-1-(1,3-benzothiazol-2-ylamino)prop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[6-amino-5-[(E)-1-amino-1-(1,3-benzothiazol-2-ylamino)prop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 170596905) has the molecular formula C35H39FN8O3S2 and a molecular weight of 702.88 g/mol. Its IUPAC name is 2-[6-amino-5-[(E)-1-amino-1-(1,3-benzothiazol-2-ylamino)prop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-amino-5-[(E)-1-amino-1-(1,3-benzothiazol-2-ylamino)prop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 170596905
• Molecular Formula: C35H39FN8O3S2
• Molecular Weight: 702.88 g/mol
• Exact Mass: 702.26
• IUPAC Name: 2-[6-amino-5-[(E)-1-amino-1-(1,3-benzothiazol-2-ylamino)prop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: C/C(C1=C(N)N(c2nc(C(=O)O)c(CCCOc3ccc(C#CCN4CCNCC4)cc3F)s2)CCC1)=C(/N)Nc1nc2ccccc2s1
• InChI: InChI=1S/C35H39FN8O3S2/c1-22(31(37)42-34-40-26-9-2-3-10-28(26)48-34)24-8-5-17-44(32(24)38)35-41-30(33(45)46)29(49-35)11-6-20-47-27-13-12-23(21-25(27)36)7-4-16-43-18-14-39-15-19-43/h2-3,9-10,12-13,21,39H,5-6,8,11,14-20,37-38H2,1H3,(H,40,42)(H,45,46)/b31-22+
• InChIKey: DYDGBKRSROPJAL-DFKUXCBWSA-N
• XLogP: 4.93
• TPSA: 154.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.88
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[6-amino-5-[(E)-1-amino-1-(1,3-benzothiazol-2-ylamino)prop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[6-amino-5-[(E)-1-amino-1-(1,3-benzothiazol-2-ylamino)prop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 170596905) is 2-[6-amino-5-[(E)-1-amino-1-(1,3-benzothiazol-2-ylamino)prop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[6-amino-5-[(E)-1-amino-1-(1,3-benzothiazol-2-ylamino)prop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[6-amino-5-[(E)-1-amino-1-(1,3-benzothiazol-2-ylamino)prop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is C/C(C1=C(N)N(c2nc(C(=O)O)c(CCCOc3ccc(C#CCN4CCNCC4)cc3F)s2)CCC1)=C(/N)Nc1nc2ccccc2s1.

What is the InChIKey of 2-[6-amino-5-[(E)-1-amino-1-(1,3-benzothiazol-2-ylamino)prop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is DYDGBKRSROPJAL-DFKUXCBWSA-N. The full InChI is InChI=1S/C35H39FN8O3S2/c1-22(31(37)42-34-40-26-9-2-3-10-28(26)48-34)24-8-5-17-44(32(24)38)35-41-30(33(45)46)29(49-35)11-6-20-47-27-13-12-23(21-25(27)36)7-4-16-43-18-14-39-15-19-43/h2-3,9-10,12-13,21,39H,5-6,8,11,14-20,37-38H2,1H3,(H,40,42)(H,45,46)/b31-22+.

What are the key properties of 2-[6-amino-5-[(E)-1-amino-1-(1,3-benzothiazol-2-ylamino)prop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

2-[6-amino-5-[(E)-1-amino-1-(1,3-benzothiazol-2-ylamino)prop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 702.88 g/mol, XLogP of 4.93, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[(E)-1-amino-1-(1,3-benzothiazol-2-ylamino)prop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 170596905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).