N-[3-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]acetamide

C28H27N5O2S2 — CID 87373728

About N-[3-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]acetamide

N-[3-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]acetamide (PubChem CID 87373728) has the molecular formula C28H27N5O2S2 and a molecular weight of 529.69 g/mol. Its IUPAC name is N-[3-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]acetamide
• PubChem CID: 87373728
• Molecular Formula: C28H27N5O2S2
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.16
• IUPAC Name: N-[3-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]acetamide
• SMILES: CCNc1ccc(NC(C)=O)cc1/N=C1\S/C(=C2/Sc3ccccc3N2C)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C28H27N5O2S2/c1-4-29-21-15-14-20(30-18(2)34)16-22(21)31-28-33(17-19-10-6-5-7-11-19)26(35)25(37-28)27-32(3)23-12-8-9-13-24(23)36-27/h5-16,29H,4,17H2,1-3H3,(H,30,34)/b27-25+,31-28-
• InChIKey: FAOGQDVDBBNHAJ-DCIURIHCSA-N
• XLogP: 6.25
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]acetamide?

The IUPAC name of N-[3-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]acetamide (CID 87373728) is N-[3-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]acetamide.

What is the SMILES notation for N-[3-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]acetamide?

The canonical SMILES for N-[3-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]acetamide is CCNc1ccc(NC(C)=O)cc1/N=C1\S/C(=C2/Sc3ccccc3N2C)C(=O)N1Cc1ccccc1.

What is the InChIKey of N-[3-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]acetamide?

The InChIKey is FAOGQDVDBBNHAJ-DCIURIHCSA-N. The full InChI is InChI=1S/C28H27N5O2S2/c1-4-29-21-15-14-20(30-18(2)34)16-22(21)31-28-33(17-19-10-6-5-7-11-19)26(35)25(37-28)27-32(3)23-12-8-9-13-24(23)36-27/h5-16,29H,4,17H2,1-3H3,(H,30,34)/b27-25+,31-28-.

What are the key properties of N-[3-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]acetamide?

N-[3-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]acetamide has a molecular weight of 529.69 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]acetamide is sourced from PubChem (CID 87373728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).