4-[8-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-5-(2-chlorophenyl)-1,3-thiazol-2-amine

C24H19ClN4OS2 — CID 143873041

About 4-[8-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-5-(2-chlorophenyl)-1,3-thiazol-2-amine

4-[8-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-5-(2-chlorophenyl)-1,3-thiazol-2-amine (PubChem CID 143873041) has the molecular formula C24H19ClN4OS2 and a molecular weight of 479.03 g/mol. Its IUPAC name is 4-[8-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-5-(2-chlorophenyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-[8-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-5-(2-chlorophenyl)-1,3-thiazol-2-amine
• PubChem CID: 143873041
• Molecular Formula: C24H19ClN4OS2
• Molecular Weight: 479.03 g/mol
• Exact Mass: 478.07
• IUPAC Name: 4-[8-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-5-(2-chlorophenyl)-1,3-thiazol-2-amine
• SMILES: [H]/N=C/C(=C\N)c1ccc2c(c1)OCCc1cc(-c3nc(N)sc3-c3ccccc3Cl)sc1-2
• InChI: InChI=1S/C24H19ClN4OS2/c25-18-4-2-1-3-16(18)23-21(29-24(28)32-23)20-10-14-7-8-30-19-9-13(15(11-26)12-27)5-6-17(19)22(14)31-20/h1-6,9-12,26H,7-8,27H2,(H2,28,29)/b15-12+,26-11+
• InChIKey: FRSYGLGXCGJNTR-VCOKMQCUSA-N
• XLogP: 6.33
• TPSA: 98.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.03
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-5-(2-chlorophenyl)-1,3-thiazol-2-amine?

The IUPAC name of 4-[8-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-5-(2-chlorophenyl)-1,3-thiazol-2-amine (CID 143873041) is 4-[8-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-5-(2-chlorophenyl)-1,3-thiazol-2-amine.

What is the SMILES notation for 4-[8-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-5-(2-chlorophenyl)-1,3-thiazol-2-amine?

The canonical SMILES for 4-[8-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-5-(2-chlorophenyl)-1,3-thiazol-2-amine is [H]/N=C/C(=C\N)c1ccc2c(c1)OCCc1cc(-c3nc(N)sc3-c3ccccc3Cl)sc1-2.

What is the InChIKey of 4-[8-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-5-(2-chlorophenyl)-1,3-thiazol-2-amine?

The InChIKey is FRSYGLGXCGJNTR-VCOKMQCUSA-N. The full InChI is InChI=1S/C24H19ClN4OS2/c25-18-4-2-1-3-16(18)23-21(29-24(28)32-23)20-10-14-7-8-30-19-9-13(15(11-26)12-27)5-6-17(19)22(14)31-20/h1-6,9-12,26H,7-8,27H2,(H2,28,29)/b15-12+,26-11+.

What are the key properties of 4-[8-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-5-(2-chlorophenyl)-1,3-thiazol-2-amine?

4-[8-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-5-(2-chlorophenyl)-1,3-thiazol-2-amine has a molecular weight of 479.03 g/mol, XLogP of 6.33, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-5-(2-chlorophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 143873041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).