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

C16H24N4O4S2 — CID 19806790

IUPACethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylate
SMILESCCOC(=O)C1=C(N)C(NCCSCc2occc2CN(C)C)=NS1=O
InChIInChI=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)
InChIKeyXDHOHLJOHOVHKV-UHFFFAOYSA-N
MW400.53 g/mol
LogP0.97
Rot. Bonds9

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 Nameethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylate
PubChem CID19806790
Molecular FormulaC16H24N4O4S2
Molecular Weight400.53 g/mol
Exact Mass400.12
IUPAC Nameethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylate
SMILESCCOC(=O)C1=C(N)C(NCCSCc2occc2CN(C)C)=NS1=O
InChIInChI=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)
InChIKeyXDHOHLJOHOVHKV-UHFFFAOYSA-N
XLogP0.97
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 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).