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6-bromo-3-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C21H26BrN5O4S — CID 173478943

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-bromo-3-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCc1cc([C@H](/N=c2\[nH][s+]([O-])nc2Nc2ccc(Br)c(C(=O)N(C)C)c2O)C(C)C)oc1C
InChIInChI=1S/C21H26BrN5O4S/c1-10(2)17(15-9-11(3)12(4)31-15)24-20-19(25-32(30)26-20)23-14-8-7-13(22)16(18(14)28)21(29)27(5)6/h7-10,17,28H,1-6H3,(H,23,25)(H,24,26)/t17-,32?/m1/s1
InChIKeyUXVIVCQBMRFRHM-QLFDOMQSSA-N
MW524.44 g/mol
LogP4.56
Rot. Bonds6

About 6-bromo-3-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

6-bromo-3-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 173478943) has the molecular formula C21H26BrN5O4S and a molecular weight of 524.44 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name6-bromo-3-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID173478943
Molecular FormulaC21H26BrN5O4S
Molecular Weight524.44 g/mol
Exact Mass523.09
IUPAC Name6-bromo-3-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCc1cc([C@H](/N=c2\[nH][s+]([O-])nc2Nc2ccc(Br)c(C(=O)N(C)C)c2O)C(C)C)oc1C
InChIInChI=1S/C21H26BrN5O4S/c1-10(2)17(15-9-11(3)12(4)31-15)24-20-19(25-32(30)26-20)23-14-8-7-13(22)16(18(14)28)21(29)27(5)6/h7-10,17,28H,1-6H3,(H,23,25)(H,24,26)/t17-,32?/m1/s1
InChIKeyUXVIVCQBMRFRHM-QLFDOMQSSA-N
XLogP4.56
TPSA129.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.44
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 6-bromo-3-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 173478943) is 6-bromo-3-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 6-bromo-3-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 6-bromo-3-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is Cc1cc([C@H](/N=c2\[nH][s+]([O-])nc2Nc2ccc(Br)c(C(=O)N(C)C)c2O)C(C)C)oc1C.
What is the InChIKey of 6-bromo-3-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is UXVIVCQBMRFRHM-QLFDOMQSSA-N. The full InChI is InChI=1S/C21H26BrN5O4S/c1-10(2)17(15-9-11(3)12(4)31-15)24-20-19(25-32(30)26-20)23-14-8-7-13(22)16(18(14)28)21(29)27(5)6/h7-10,17,28H,1-6H3,(H,23,25)(H,24,26)/t17-,32?/m1/s1.
What are the key properties of 6-bromo-3-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
6-bromo-3-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 524.44 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 173478943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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