(Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N,N-diethyl-2-hydroxyethenesulfonamide

C17H25N5O5S3 — CID 142883740

IUPAC(Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N,N-diethyl-2-hydroxyethenesulfonamide
SMILESCCN(CC)S(=O)(=O)/C(=C\O)S/C=C/NC1=NS(=O)N=C1NCc1cc(C)c(C)o1
InChIInChI=1S/C17H25N5O5S3/c1-5-22(6-2)30(25,26)15(11-23)28-8-7-18-16-17(21-29(24)20-16)19-10-14-9-12(3)13(4)27-14/h7-9,11,23H,5-6,10H2,1-4H3,(H,18,20)(H,19,21)/b8-7+,15-11-
InChIKeyGCFGKIBLRGYRKS-URQCCFOISA-N
MW475.62 g/mol
LogP2.20
Rot. Bonds9

About (Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N,N-diethyl-2-hydroxyethenesulfonamide

(Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N,N-diethyl-2-hydroxyethenesulfonamide (PubChem CID 142883740) has the molecular formula C17H25N5O5S3 and a molecular weight of 475.62 g/mol. Its IUPAC name is (Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N,N-diethyl-2-hydroxyethenesulfonamide.

Molecular Properties

Compound Name(Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N,N-diethyl-2-hydroxyethenesulfonamide
PubChem CID142883740
Molecular FormulaC17H25N5O5S3
Molecular Weight475.62 g/mol
Exact Mass475.10
IUPAC Name(Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N,N-diethyl-2-hydroxyethenesulfonamide
SMILESCCN(CC)S(=O)(=O)/C(=C\O)S/C=C/NC1=NS(=O)N=C1NCc1cc(C)c(C)o1
InChIInChI=1S/C17H25N5O5S3/c1-5-22(6-2)30(25,26)15(11-23)28-8-7-18-16-17(21-29(24)20-16)19-10-14-9-12(3)13(4)27-14/h7-9,11,23H,5-6,10H2,1-4H3,(H,18,20)(H,19,21)/b8-7+,15-11-
InChIKeyGCFGKIBLRGYRKS-URQCCFOISA-N
XLogP2.20
TPSA136.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N,N-diethyl-2-hydroxyethenesulfonamide with MolForge

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Related Compounds

3-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]methylamino]-2-hydroxy-N,N-dimethylbenzamide;propane
CID 142883643
(Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-1-(4-methylpiperazin-1-yl)sulfonylprop-1-en-2-ol
CID 142882998
4-[[4-[[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide
CID 73207311
4-[[3-[(4,5-dimethylfuran-2-yl)methylamino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
CID 71219565
[diethylamino-[3-hydroxy-4-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-2-yl]-oxo-λ6-sulfanylidene]oxidanium
CID 163659352
3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
CID 135475315
ethane;(3Z,5E)-4-hydroxy-N,N-dimethyl-5-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]octa-3,5-diene-3-sulfonamide
CID 142883190
(2S)-N-[(4,5-dimethylfuran-2-yl)methyl]butan-2-amine
CID 142079023
(E)-N'-[(E)-3-[(Z)-1-diethylsulfinamoyl-2-hydroxyprop-1-enyl]sulfanylbut-2-en-2-yl]-2-[(4,5-dimethylfuran-2-yl)methylamino]-3-methoxyprop-2-enimidamide;propane
CID 143080516
N,2-dimethyl-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)furan-3-sulfonamide
CID 112667287
5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103236805
2-(4,5-dimethylfuran-2-yl)acetic acid
CID 21260728

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N,N-diethyl-2-hydroxyethenesulfonamide?
The IUPAC name of (Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N,N-diethyl-2-hydroxyethenesulfonamide (CID 142883740) is (Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N,N-diethyl-2-hydroxyethenesulfonamide.
What is the SMILES notation for (Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N,N-diethyl-2-hydroxyethenesulfonamide?
The canonical SMILES for (Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N,N-diethyl-2-hydroxyethenesulfonamide is CCN(CC)S(=O)(=O)/C(=C\O)S/C=C/NC1=NS(=O)N=C1NCc1cc(C)c(C)o1.
What is the InChIKey of (Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N,N-diethyl-2-hydroxyethenesulfonamide?
The InChIKey is GCFGKIBLRGYRKS-URQCCFOISA-N. The full InChI is InChI=1S/C17H25N5O5S3/c1-5-22(6-2)30(25,26)15(11-23)28-8-7-18-16-17(21-29(24)20-16)19-10-14-9-12(3)13(4)27-14/h7-9,11,23H,5-6,10H2,1-4H3,(H,18,20)(H,19,21)/b8-7+,15-11-.
What are the key properties of (Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N,N-diethyl-2-hydroxyethenesulfonamide?
(Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N,N-diethyl-2-hydroxyethenesulfonamide has a molecular weight of 475.62 g/mol, XLogP of 2.20, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N,N-diethyl-2-hydroxyethenesulfonamide is sourced from PubChem (CID 142883740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).