N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C35H33N5O4S2 — CID 19319838

About N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319838) has the molecular formula C35H33N5O4S2 and a molecular weight of 651.81 g/mol. Its IUPAC name is N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319838
• Molecular Formula: C35H33N5O4S2
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.20
• IUPAC Name: N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc2nc(NC(=O)CSc3cccc(NC(=O)/C(=C\c4ccc(N(C)C)cc4)NC(=O)c4ccccc4)c3)sc2c1
• InChI: InChI=1S/C35H33N5O4S2/c1-4-44-27-17-18-29-31(21-27)46-35(38-29)39-32(41)22-45-28-12-8-11-25(20-28)36-34(43)30(37-33(42)24-9-6-5-7-10-24)19-23-13-15-26(16-14-23)40(2)3/h5-21H,4,22H2,1-3H3,(H,36,43)(H,37,42)(H,38,39,41)/b30-19+
• InChIKey: WGVHGHYDAAZZDP-NDZAJKAJSA-N
• XLogP: 6.90
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19319838) is N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc2nc(NC(=O)CSc3cccc(NC(=O)/C(=C\c4ccc(N(C)C)cc4)NC(=O)c4ccccc4)c3)sc2c1.

What is the InChIKey of N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is WGVHGHYDAAZZDP-NDZAJKAJSA-N. The full InChI is InChI=1S/C35H33N5O4S2/c1-4-44-27-17-18-29-31(21-27)46-35(38-29)39-32(41)22-45-28-12-8-11-25(20-28)36-34(43)30(37-33(42)24-9-6-5-7-10-24)19-23-13-15-26(16-14-23)40(2)3/h5-21H,4,22H2,1-3H3,(H,36,43)(H,37,42)(H,38,39,41)/b30-19+.

What are the key properties of N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 651.81 g/mol, XLogP of 6.90, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).