3-[[4-[(4-ethylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C18H21N5O5S — CID 136594740

IUPAC3-[[4-[(4-ethylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCc1coc(C/N=C2\NS(=O)(=O)N=C2Nc2cccc(C(=O)N(C)C)c2O)c1
InChIInChI=1S/C18H21N5O5S/c1-4-11-8-12(28-10-11)9-19-16-17(22-29(26,27)21-16)20-14-7-5-6-13(15(14)24)18(25)23(2)3/h5-8,10,24H,4,9H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyNMLFZXHAKFDKBR-UHFFFAOYSA-N
MW419.46 g/mol
LogP1.51
Rot. Bonds5

About 3-[[4-[(4-ethylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[4-[(4-ethylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 136594740) has the molecular formula C18H21N5O5S and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-[[4-[(4-ethylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-[(4-ethylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID136594740
Molecular FormulaC18H21N5O5S
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Name3-[[4-[(4-ethylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCc1coc(C/N=C2\NS(=O)(=O)N=C2Nc2cccc(C(=O)N(C)C)c2O)c1
InChIInChI=1S/C18H21N5O5S/c1-4-11-8-12(28-10-11)9-19-16-17(22-29(26,27)21-16)20-14-7-5-6-13(15(14)24)18(25)23(2)3/h5-8,10,24H,4,9H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyNMLFZXHAKFDKBR-UHFFFAOYSA-N
XLogP1.51
TPSA136.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-benzylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
CID 136594738
2-hydroxy-N,N-dimethyl-3-[[4-[(5-methylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide
CID 142883388
3-[[4-[(R)-(4,5-dimethylfuran-2-yl)-methyliodanuidylmethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 147993736
3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 135405057
3-[[4-[(1R)-1-(3a,7a-dihydro-1-benzofuran-2-yl)-2-methylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142883449
2-(dimethylcarbamoyl)-6-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenolate
CID 163996774
3-[[2-[[(1R)-1-(4-ethylfuran-2-yl)propyl]-methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 154540090
3-amino-2-hydroxy-N,N-dimethylbenzamide;3,4-dimethoxy-1,2,5-thiadiazole 1,1-dioxide;2-hydroxy-3-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]-N,N-dimethylbenzamide;methane
CID 158082172
2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]benzamide
CID 58597672
3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58597613
3-(chloroamino)-2-hydroxy-N,N-dimethylbenzamide
CID 88939329
3-[[2-[(4-butan-2-ylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane
CID 142856720

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-ethylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-[(4-ethylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 136594740) is 3-[[4-[(4-ethylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-[(4-ethylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-[(4-ethylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CCc1coc(C/N=C2\NS(=O)(=O)N=C2Nc2cccc(C(=O)N(C)C)c2O)c1.
What is the InChIKey of 3-[[4-[(4-ethylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is NMLFZXHAKFDKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5S/c1-4-11-8-12(28-10-11)9-19-16-17(22-29(26,27)21-16)20-14-7-5-6-13(15(14)24)18(25)23(2)3/h5-8,10,24H,4,9H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of 3-[[4-[(4-ethylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[4-[(4-ethylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 419.46 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-ethylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 136594740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).