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

C18H19N5O4S — CID 136594738

IUPAC3-[(4-benzylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N/C2=N\Cc2ccccc2)c1O
InChIInChI=1S/C18H19N5O4S/c1-23(2)18(25)13-9-6-10-14(15(13)24)20-17-16(21-28(26,27)22-17)19-11-12-7-4-3-5-8-12/h3-10,24H,11H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyJFRMXMMIKBGSLU-UHFFFAOYSA-N
MW401.45 g/mol
LogP1.35
Rot. Bonds4

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

3-[(4-benzylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 136594738) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is 3-[(4-benzylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(4-benzylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID136594738
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Name3-[(4-benzylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N/C2=N\Cc2ccccc2)c1O
InChIInChI=1S/C18H19N5O4S/c1-23(2)18(25)13-9-6-10-14(15(13)24)20-17-16(21-28(26,27)22-17)19-11-12-7-4-3-5-8-12/h3-10,24H,11H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyJFRMXMMIKBGSLU-UHFFFAOYSA-N
XLogP1.35
TPSA123.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[(4-ethylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 136594740
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-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142262465
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
3-(chloroamino)-2-hydroxy-N,N-dimethylbenzamide
CID 88939329
3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
CID 135430396
3-[(4-amino-1-oxo-1,2,5-thiadiazol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
CID 136594862
3-[[3,4-dioxo-2-(1-phenylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10294828

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[(4-benzylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide (CID 136594738) is 3-[(4-benzylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(4-benzylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(4-benzylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N/C2=N\Cc2ccccc2)c1O.
What is the InChIKey of 3-[(4-benzylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is JFRMXMMIKBGSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-23(2)18(25)13-9-6-10-14(15(13)24)20-17-16(21-28(26,27)22-17)19-11-12-7-4-3-5-8-12/h3-10,24H,11H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of 3-[(4-benzylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[(4-benzylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 401.45 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 136594738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).