2-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[2-(dimethylamino)ethyl]phenol

C18H20BrN5O2S — CID 143077219

IUPAC2-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[2-(dimethylamino)ethyl]phenol
SMILESCN(C)CCc1cccc(NC2=NS(=O)N=C2Nc2ccccc2Br)c1O
InChIInChI=1S/C18H20BrN5O2S/c1-24(2)11-10-12-6-5-9-15(16(12)25)21-18-17(22-27(26)23-18)20-14-8-4-3-7-13(14)19/h3-9,25H,10-11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyHUHOEUWCUXQVNP-UHFFFAOYSA-N
MW450.36 g/mol
LogP3.17
Rot. Bonds5

About 2-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[2-(dimethylamino)ethyl]phenol

2-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[2-(dimethylamino)ethyl]phenol (PubChem CID 143077219) has the molecular formula C18H20BrN5O2S and a molecular weight of 450.36 g/mol. Its IUPAC name is 2-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[2-(dimethylamino)ethyl]phenol.

Molecular Properties

Compound Name2-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[2-(dimethylamino)ethyl]phenol
PubChem CID143077219
Molecular FormulaC18H20BrN5O2S
Molecular Weight450.36 g/mol
Exact Mass449.05
IUPAC Name2-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[2-(dimethylamino)ethyl]phenol
SMILESCN(C)CCc1cccc(NC2=NS(=O)N=C2Nc2ccccc2Br)c1O
InChIInChI=1S/C18H20BrN5O2S/c1-24(2)11-10-12-6-5-9-15(16(12)25)21-18-17(22-27(26)23-18)20-14-8-4-3-7-13(14)19/h3-9,25H,10-11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyHUHOEUWCUXQVNP-UHFFFAOYSA-N
XLogP3.17
TPSA89.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[2-(dimethylamino)ethyl]phenol?
The IUPAC name of 2-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[2-(dimethylamino)ethyl]phenol (CID 143077219) is 2-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[2-(dimethylamino)ethyl]phenol.
What is the SMILES notation for 2-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[2-(dimethylamino)ethyl]phenol?
The canonical SMILES for 2-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[2-(dimethylamino)ethyl]phenol is CN(C)CCc1cccc(NC2=NS(=O)N=C2Nc2ccccc2Br)c1O.
What is the InChIKey of 2-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[2-(dimethylamino)ethyl]phenol?
The InChIKey is HUHOEUWCUXQVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O2S/c1-24(2)11-10-12-6-5-9-15(16(12)25)21-18-17(22-27(26)23-18)20-14-8-4-3-7-13(14)19/h3-9,25H,10-11H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of 2-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[2-(dimethylamino)ethyl]phenol?
2-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[2-(dimethylamino)ethyl]phenol has a molecular weight of 450.36 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[2-(dimethylamino)ethyl]phenol is sourced from PubChem (CID 143077219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).