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

C17H26N4O5S2 — CID 70473188

IUPACethyl 3-amino-4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate
SMILESCCOC(=O)C1=C(NCCSCc2ccc(CCN(C)C)o2)C(N)=NS1(=O)=O
InChIInChI=1S/C17H26N4O5S2/c1-4-25-17(22)15-14(16(18)20-28(15,23)24)19-8-10-27-11-13-6-5-12(26-13)7-9-21(2)3/h5-6,19H,4,7-11H2,1-3H3,(H2,18,20)
InChIKeyOUYUBOYVYJBQEU-UHFFFAOYSA-N
MW430.55 g/mol
LogP0.68
Rot. Bonds11

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

ethyl 3-amino-4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate (PubChem CID 70473188) has the molecular formula C17H26N4O5S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is ethyl 3-amino-4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate
PubChem CID70473188
Molecular FormulaC17H26N4O5S2
Molecular Weight430.55 g/mol
Exact Mass430.13
IUPAC Nameethyl 3-amino-4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate
SMILESCCOC(=O)C1=C(NCCSCc2ccc(CCN(C)C)o2)C(N)=NS1(=O)=O
InChIInChI=1S/C17H26N4O5S2/c1-4-25-17(22)15-14(16(18)20-28(15,23)24)19-8-10-27-11-13-6-5-12(26-13)7-9-21(2)3/h5-6,19H,4,7-11H2,1-3H3,(H2,18,20)
InChIKeyOUYUBOYVYJBQEU-UHFFFAOYSA-N
XLogP0.68
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate?
The IUPAC name of ethyl 3-amino-4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate (CID 70473188) is ethyl 3-amino-4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3-amino-4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate is CCOC(=O)C1=C(NCCSCc2ccc(CCN(C)C)o2)C(N)=NS1(=O)=O.
What is the InChIKey of ethyl 3-amino-4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate?
The InChIKey is OUYUBOYVYJBQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5S2/c1-4-25-17(22)15-14(16(18)20-28(15,23)24)19-8-10-27-11-13-6-5-12(26-13)7-9-21(2)3/h5-6,19H,4,7-11H2,1-3H3,(H2,18,20).
What are the key properties of ethyl 3-amino-4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate?
ethyl 3-amino-4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 0.68, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 70473188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).