methyl 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-hydroxyprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate

C32H33FN6O4S2 — CID 177039145

About methyl 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-hydroxyprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate

methyl 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-hydroxyprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate (PubChem CID 177039145) has the molecular formula C32H33FN6O4S2 and a molecular weight of 648.79 g/mol. Its IUPAC name is methyl 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-hydroxyprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 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-hydroxyprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 177039145
• Molecular Formula: C32H33FN6O4S2
• Molecular Weight: 648.79 g/mol
• Exact Mass: 648.20
• IUPAC Name: methyl 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-hydroxyprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1nc(N2CCCC(/C(C)=C(\N)Nc3nc4ccccc4s3)=C2N)sc1CCCOc1ccc(C#CCO)cc1F
• InChI: InChI=1S/C32H33FN6O4S2/c1-19(28(34)38-31-36-23-10-3-4-11-25(23)44-31)21-9-5-15-39(29(21)35)32-37-27(30(41)42-2)26(45-32)12-7-17-43-24-14-13-20(8-6-16-40)18-22(24)33/h3-4,10-11,13-14,18,40H,5,7,9,12,15-17,34-35H2,1-2H3,(H,36,38)/b28-19+
• InChIKey: LVLXBMYMHQCLIX-TURZUDJPSA-N
• XLogP: 5.11
• TPSA: 148.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.79
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
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 methyl 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-hydroxyprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 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-hydroxyprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate (CID 177039145) is methyl 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-hydroxyprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 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-hydroxyprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 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-hydroxyprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N2CCCC(/C(C)=C(\N)Nc3nc4ccccc4s3)=C2N)sc1CCCOc1ccc(C#CCO)cc1F.

What is the InChIKey of methyl 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-hydroxyprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate?

The InChIKey is LVLXBMYMHQCLIX-TURZUDJPSA-N. The full InChI is InChI=1S/C32H33FN6O4S2/c1-19(28(34)38-31-36-23-10-3-4-11-25(23)44-31)21-9-5-15-39(29(21)35)32-37-27(30(41)42-2)26(45-32)12-7-17-43-24-14-13-20(8-6-16-40)18-22(24)33/h3-4,10-11,13-14,18,40H,5,7,9,12,15-17,34-35H2,1-2H3,(H,36,38)/b28-19+.

What are the key properties of methyl 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-hydroxyprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate?

methyl 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-hydroxyprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 648.79 g/mol, XLogP of 5.11, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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-hydroxyprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 177039145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).