ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylate

C16H24N4O4S2 — CID 19806790

About ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylate

ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylate (PubChem CID 19806790) has the molecular formula C16H24N4O4S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylate
• PubChem CID: 19806790
• Molecular Formula: C16H24N4O4S2
• Molecular Weight: 400.53 g/mol
• Exact Mass: 400.12
• IUPAC Name: ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylate
• SMILES: CCOC(=O)C1=C(N)C(NCCSCc2occc2CN(C)C)=NS1=O
• InChI: InChI=1S/C16H24N4O4S2/c1-4-23-16(21)14-13(17)15(19-26(14)22)18-6-8-25-10-12-11(5-7-24-12)9-20(2)3/h5,7H,4,6,8-10,17H2,1-3H3,(H,18,19)
• InChIKey: XDHOHLJOHOVHKV-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.53
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylate?

The IUPAC name of ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylate (CID 19806790) is ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylate?

The canonical SMILES for ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylate is CCOC(=O)C1=C(N)C(NCCSCc2occc2CN(C)C)=NS1=O.

What is the InChIKey of ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylate?

The InChIKey is XDHOHLJOHOVHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4S2/c1-4-23-16(21)14-13(17)15(19-26(14)22)18-6-8-25-10-12-11(5-7-24-12)9-20(2)3/h5,7H,4,6,8-10,17H2,1-3H3,(H,18,19).

What are the key properties of ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylate?

ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylate has a molecular weight of 400.53 g/mol, XLogP of 0.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 19806790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).