2-[2-[4-[[(E)-3-[4-ethenyl-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

C51H37N5O6S4 — CID 144551819

About 2-[2-[4-[[(E)-3-[4-ethenyl-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

2-[2-[4-[[(E)-3-[4-ethenyl-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid (PubChem CID 144551819) has the molecular formula C51H37N5O6S4 and a molecular weight of 944.15 g/mol. Its IUPAC name is 2-[2-[4-[[(E)-3-[4-ethenyl-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[[(E)-3-[4-ethenyl-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
• PubChem CID: 144551819
• Molecular Formula: C51H37N5O6S4
• Molecular Weight: 944.15 g/mol
• Exact Mass: 943.16
• IUPAC Name: 2-[2-[4-[[(E)-3-[4-ethenyl-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
• SMILES: C=Cc1nc(-c2ccc(NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)sc1/C=C(\C)C(=O)Nc1ccc(-c2nc3ccc(-c4nc5ccc(C)c(S(=O)(=O)O)c5s4)cc3s2)cc1
• InChI: InChI=1S/C51H37N5O6S4/c1-4-40-43(63-48(54-40)30-16-21-34(22-17-30)53-51(58)62-27-39-37-11-7-5-9-35(37)36-10-6-8-12-38(36)39)25-29(3)47(57)52-33-19-14-31(15-20-33)49-55-41-24-18-32(26-44(41)64-49)50-56-42-23-13-28(2)46(45(42)65-50)66(59,60)61/h4-26,39H,1,27H2,2-3H3,(H,52,57)(H,53,58)(H,59,60,61)/b29-25+
• InChIKey: NNYMXCJQVQYZJL-XLVZBRSZSA-N
• XLogP: 12.96
• TPSA: 160.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.15
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[(E)-3-[4-ethenyl-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

The IUPAC name of 2-[2-[4-[[(E)-3-[4-ethenyl-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid (CID 144551819) is 2-[2-[4-[[(E)-3-[4-ethenyl-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid.

What is the SMILES notation for 2-[2-[4-[[(E)-3-[4-ethenyl-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

The canonical SMILES for 2-[2-[4-[[(E)-3-[4-ethenyl-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid is C=Cc1nc(-c2ccc(NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)sc1/C=C(\C)C(=O)Nc1ccc(-c2nc3ccc(-c4nc5ccc(C)c(S(=O)(=O)O)c5s4)cc3s2)cc1.

What is the InChIKey of 2-[2-[4-[[(E)-3-[4-ethenyl-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

The InChIKey is NNYMXCJQVQYZJL-XLVZBRSZSA-N. The full InChI is InChI=1S/C51H37N5O6S4/c1-4-40-43(63-48(54-40)30-16-21-34(22-17-30)53-51(58)62-27-39-37-11-7-5-9-35(37)36-10-6-8-12-38(36)39)25-29(3)47(57)52-33-19-14-31(15-20-33)49-55-41-24-18-32(26-44(41)64-49)50-56-42-23-13-28(2)46(45(42)65-50)66(59,60)61/h4-26,39H,1,27H2,2-3H3,(H,52,57)(H,53,58)(H,59,60,61)/b29-25+.

What are the key properties of 2-[2-[4-[[(E)-3-[4-ethenyl-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

2-[2-[4-[[(E)-3-[4-ethenyl-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid has a molecular weight of 944.15 g/mol, XLogP of 12.96, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[(E)-3-[4-ethenyl-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid is sourced from PubChem (CID 144551819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).