5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C17H26N2O5S — CID 91406534

IUPAC5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESCC(C)(CO)CCCCCc1ccc(O)c(N2C=C(O)NS2(=O)=O)c1
InChIInChI=1S/C17H26N2O5S/c1-17(2,12-20)9-5-3-4-6-13-7-8-15(21)14(10-13)19-11-16(22)18-25(19,23)24/h7-8,10-11,18,20-22H,3-6,9,12H2,1-2H3
InChIKeyHUSGUUJIZDLCQP-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.52
Rot. Bonds8

About 5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 91406534) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is 5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

Compound Name5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
PubChem CID91406534
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Name5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESCC(C)(CO)CCCCCc1ccc(O)c(N2C=C(O)NS2(=O)=O)c1
InChIInChI=1S/C17H26N2O5S/c1-17(2,12-20)9-5-3-4-6-13-7-8-15(21)14(10-13)19-11-16(22)18-25(19,23)24/h7-8,10-11,18,20-22H,3-6,9,12H2,1-2H3
InChIKeyHUSGUUJIZDLCQP-UHFFFAOYSA-N
XLogP2.52
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
4-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]butanenitrile
CID 91376646
4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid
CID 91020999
tert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate
CID 90737777
2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(5-hydroxy-5-methylhexyl)phenol
CID 141173908
5-[3-hydroxy-7-[2-(4-methoxyphenyl)ethyl]naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91197488
5-[2-hydroxy-4-(methylsulfanylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91183795
3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-propan-2-ylpropanamide
CID 90823212
5-[2-hydroxy-5-(3-methylbutoxy)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90843870
2-[3-[6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]propyl]benzonitrile
CID 91090339
2-[3-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]phenyl]acetonitrile
CID 91600856
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The IUPAC name of 5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 91406534) is 5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.
What is the SMILES notation for 5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The canonical SMILES for 5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is CC(C)(CO)CCCCCc1ccc(O)c(N2C=C(O)NS2(=O)=O)c1.
What is the InChIKey of 5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The InChIKey is HUSGUUJIZDLCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-17(2,12-20)9-5-3-4-6-13-7-8-15(21)14(10-13)19-11-16(22)18-25(19,23)24/h7-8,10-11,18,20-22H,3-6,9,12H2,1-2H3.
What are the key properties of 5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 370.47 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 91406534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).