2-hydroxy-6-[7-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptoxy]-N,N-dimethylbenzamide

C24H31N3O7S — CID 91411148

IUPAC2-hydroxy-6-[7-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptoxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1c(O)cccc1OCCCCCCCc1ccc(O)c(N2C=C(O)NS2(=O)=O)c1
InChIInChI=1S/C24H31N3O7S/c1-26(2)24(31)23-20(29)10-8-11-21(23)34-14-7-5-3-4-6-9-17-12-13-19(28)18(15-17)27-16-22(30)25-35(27,32)33/h8,10-13,15-16,25,28-30H,3-7,9,14H2,1-2H3
InChIKeyLVVDAZFNZHGRJG-UHFFFAOYSA-N
MW505.59 g/mol
LogP3.38
Rot. Bonds11

About 2-hydroxy-6-[7-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptoxy]-N,N-dimethylbenzamide

2-hydroxy-6-[7-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptoxy]-N,N-dimethylbenzamide (PubChem CID 91411148) has the molecular formula C24H31N3O7S and a molecular weight of 505.59 g/mol. Its IUPAC name is 2-hydroxy-6-[7-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-hydroxy-6-[7-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptoxy]-N,N-dimethylbenzamide
PubChem CID91411148
Molecular FormulaC24H31N3O7S
Molecular Weight505.59 g/mol
Exact Mass505.19
IUPAC Name2-hydroxy-6-[7-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptoxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1c(O)cccc1OCCCCCCCc1ccc(O)c(N2C=C(O)NS2(=O)=O)c1
InChIInChI=1S/C24H31N3O7S/c1-26(2)24(31)23-20(29)10-8-11-21(23)34-14-7-5-3-4-6-9-17-12-13-19(28)18(15-17)27-16-22(30)25-35(27,32)33/h8,10-13,15-16,25,28-30H,3-7,9,14H2,1-2H3
InChIKeyLVVDAZFNZHGRJG-UHFFFAOYSA-N
XLogP3.38
TPSA139.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91406534
3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-[4-(2-hydroxyphenoxy)butyl]propanamide
CID 91598053
4-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]butanenitrile
CID 91376646
methyl 2-[4-[[2-acetamido-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]prop-2-enoyl]amino]butoxy]-6-hydroxybenzoate
CID 91189340
2-[3-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]phenyl]acetonitrile
CID 91600856
5-[3-hydroxy-7-[2-(4-methoxyphenyl)ethyl]naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91197488
4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid
CID 91020999
5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91349833
methyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate
CID 91054010
5-[2-hydroxy-4-(methylsulfanylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91183795
4-[8-fluoro-6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]butanoic acid
CID 91386011
5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 123399069

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[7-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptoxy]-N,N-dimethylbenzamide?
The IUPAC name of 2-hydroxy-6-[7-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptoxy]-N,N-dimethylbenzamide (CID 91411148) is 2-hydroxy-6-[7-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-hydroxy-6-[7-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptoxy]-N,N-dimethylbenzamide?
The canonical SMILES for 2-hydroxy-6-[7-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptoxy]-N,N-dimethylbenzamide is CN(C)C(=O)c1c(O)cccc1OCCCCCCCc1ccc(O)c(N2C=C(O)NS2(=O)=O)c1.
What is the InChIKey of 2-hydroxy-6-[7-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptoxy]-N,N-dimethylbenzamide?
The InChIKey is LVVDAZFNZHGRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O7S/c1-26(2)24(31)23-20(29)10-8-11-21(23)34-14-7-5-3-4-6-9-17-12-13-19(28)18(15-17)27-16-22(30)25-35(27,32)33/h8,10-13,15-16,25,28-30H,3-7,9,14H2,1-2H3.
What are the key properties of 2-hydroxy-6-[7-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptoxy]-N,N-dimethylbenzamide?
2-hydroxy-6-[7-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptoxy]-N,N-dimethylbenzamide has a molecular weight of 505.59 g/mol, XLogP of 3.38, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[7-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 91411148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).