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

C16H24N4O5S2 — CID 19806719

IUPACethyl 3-amino-4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate
SMILESCCOC(=O)C1=C(NCCSCc2ccc(CN(C)C)o2)C(N)=NS1(=O)=O
InChIInChI=1S/C16H24N4O5S2/c1-4-24-16(21)14-13(15(17)19-27(14,22)23)18-7-8-26-10-12-6-5-11(25-12)9-20(2)3/h5-6,18H,4,7-10H2,1-3H3,(H2,17,19)
InChIKeyGQNFXIZUGYPPAW-UHFFFAOYSA-N
MW416.53 g/mol
LogP0.64
Rot. Bonds10

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

ethyl 3-amino-4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate (PubChem CID 19806719) has the molecular formula C16H24N4O5S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is ethyl 3-amino-4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate
PubChem CID19806719
Molecular FormulaC16H24N4O5S2
Molecular Weight416.53 g/mol
Exact Mass416.12
IUPAC Nameethyl 3-amino-4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate
SMILESCCOC(=O)C1=C(NCCSCc2ccc(CN(C)C)o2)C(N)=NS1(=O)=O
InChIInChI=1S/C16H24N4O5S2/c1-4-24-16(21)14-13(15(17)19-27(14,22)23)18-7-8-26-10-12-6-5-11(25-12)9-20(2)3/h5-6,18H,4,7-10H2,1-3H3,(H2,17,19)
InChIKeyGQNFXIZUGYPPAW-UHFFFAOYSA-N
XLogP0.64
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 50.64
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-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate?
The IUPAC name of ethyl 3-amino-4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate (CID 19806719) is ethyl 3-amino-4-[2-[[5-[(dimethylamino)methyl]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-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3-amino-4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate is CCOC(=O)C1=C(NCCSCc2ccc(CN(C)C)o2)C(N)=NS1(=O)=O.
What is the InChIKey of ethyl 3-amino-4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate?
The InChIKey is GQNFXIZUGYPPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5S2/c1-4-24-16(21)14-13(15(17)19-27(14,22)23)18-7-8-26-10-12-6-5-11(25-12)9-20(2)3/h5-6,18H,4,7-10H2,1-3H3,(H2,17,19).
What are the key properties of ethyl 3-amino-4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate?
ethyl 3-amino-4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate has a molecular weight of 416.53 g/mol, XLogP of 0.64, 10 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-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,1-dioxo-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 19806719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).