6-bromo-3-[[4-[(1R)-2,2-dimethyl-1-(4-methylfuran-1-ium-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C21H27BrN5O5S+ — CID 158497080

IUPAC6-bromo-3-[[4-[(1R)-2,2-dimethyl-1-(4-methylfuran-1-ium-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCc1c[oH+]c([C@H](/N=C2\NS(=O)(=O)N=C2Nc2ccc(Br)c(C(=O)N(C)C)c2O)C(C)(C)C)c1
InChIInChI=1S/C21H26BrN5O5S/c1-11-9-14(32-10-11)17(21(2,3)4)24-19-18(25-33(30,31)26-19)23-13-8-7-12(22)15(16(13)28)20(29)27(5)6/h7-10,17,28H,1-6H3,(H,23,25)(H,24,26)/p+1/t17-/m0/s1
InChIKeyHJKSLTUIPQYBJT-KRWDZBQOSA-O
MW541.45 g/mol
LogP3.71
Rot. Bonds4

About 6-bromo-3-[[4-[(1R)-2,2-dimethyl-1-(4-methylfuran-1-ium-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

6-bromo-3-[[4-[(1R)-2,2-dimethyl-1-(4-methylfuran-1-ium-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 158497080) has the molecular formula C21H27BrN5O5S+ and a molecular weight of 541.45 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(1R)-2,2-dimethyl-1-(4-methylfuran-1-ium-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name6-bromo-3-[[4-[(1R)-2,2-dimethyl-1-(4-methylfuran-1-ium-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID158497080
Molecular FormulaC21H27BrN5O5S+
Molecular Weight541.45 g/mol
Exact Mass540.09
IUPAC Name6-bromo-3-[[4-[(1R)-2,2-dimethyl-1-(4-methylfuran-1-ium-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCc1c[oH+]c([C@H](/N=C2\NS(=O)(=O)N=C2Nc2ccc(Br)c(C(=O)N(C)C)c2O)C(C)(C)C)c1
InChIInChI=1S/C21H26BrN5O5S/c1-11-9-14(32-10-11)17(21(2,3)4)24-19-18(25-33(30,31)26-19)23-13-8-7-12(22)15(16(13)28)20(29)27(5)6/h7-10,17,28H,1-6H3,(H,23,25)(H,24,26)/p+1/t17-/m0/s1
InChIKeyHJKSLTUIPQYBJT-KRWDZBQOSA-O
XLogP3.71
TPSA136.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.45
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-[(1R)-2,2-dimethyl-1-(4-methylfuran-1-ium-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 6-bromo-3-[[4-[(1R)-2,2-dimethyl-1-(4-methylfuran-1-ium-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 158497080) is 6-bromo-3-[[4-[(1R)-2,2-dimethyl-1-(4-methylfuran-1-ium-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 6-bromo-3-[[4-[(1R)-2,2-dimethyl-1-(4-methylfuran-1-ium-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 6-bromo-3-[[4-[(1R)-2,2-dimethyl-1-(4-methylfuran-1-ium-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is Cc1c[oH+]c([C@H](/N=C2\NS(=O)(=O)N=C2Nc2ccc(Br)c(C(=O)N(C)C)c2O)C(C)(C)C)c1.
What is the InChIKey of 6-bromo-3-[[4-[(1R)-2,2-dimethyl-1-(4-methylfuran-1-ium-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is HJKSLTUIPQYBJT-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H26BrN5O5S/c1-11-9-14(32-10-11)17(21(2,3)4)24-19-18(25-33(30,31)26-19)23-13-8-7-12(22)15(16(13)28)20(29)27(5)6/h7-10,17,28H,1-6H3,(H,23,25)(H,24,26)/p+1/t17-/m0/s1.
What are the key properties of 6-bromo-3-[[4-[(1R)-2,2-dimethyl-1-(4-methylfuran-1-ium-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
6-bromo-3-[[4-[(1R)-2,2-dimethyl-1-(4-methylfuran-1-ium-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 541.45 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[4-[(1R)-2,2-dimethyl-1-(4-methylfuran-1-ium-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 158497080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).