3-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzonitrile

C15H10BrN5O2S — CID 136644522

IUPAC3-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzonitrile
SMILESN#Cc1cccc(NC2=NS(=O)N=C2Nc2ccccc2Br)c1O
InChIInChI=1S/C15H10BrN5O2S/c16-10-5-1-2-6-11(10)18-14-15(21-24(23)20-14)19-12-7-3-4-9(8-17)13(12)22/h1-7,22H,(H,18,20)(H,19,21)
InChIKeyNMEVKWVPVPPGAI-UHFFFAOYSA-N
MW404.25 g/mol
LogP2.94
Rot. Bonds2

About 3-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzonitrile

3-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzonitrile (PubChem CID 136644522) has the molecular formula C15H10BrN5O2S and a molecular weight of 404.25 g/mol. Its IUPAC name is 3-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzonitrile
PubChem CID136644522
Molecular FormulaC15H10BrN5O2S
Molecular Weight404.25 g/mol
Exact Mass402.97
IUPAC Name3-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzonitrile
SMILESN#Cc1cccc(NC2=NS(=O)N=C2Nc2ccccc2Br)c1O
InChIInChI=1S/C15H10BrN5O2S/c16-10-5-1-2-6-11(10)18-14-15(21-24(23)20-14)19-12-7-3-4-9(8-17)13(12)22/h1-7,22H,(H,18,20)(H,19,21)
InChIKeyNMEVKWVPVPPGAI-UHFFFAOYSA-N
XLogP2.94
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[2-(dimethylamino)ethyl]phenol
CID 143077219
2-(2-bromoanilino)benzonitrile
CID 28602037
2-(2-bromoanilino)-3-methylbenzonitrile
CID 107106356
2-bromo-6-(2-bromoanilino)benzonitrile
CID 114880504
2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
CID 61390093
6-(2-bromoanilino)-N-(2-cyanophenyl)pyridazine-3-carboxamide
CID 109130126
2-bromo-4-(2-bromoanilino)benzonitrile
CID 107275827
5-(2-bromoanilino)-N-(2-cyanophenyl)pyrazine-2-carboxamide
CID 109294390
1-(2-bromophenyl)-3-(3-chloro-4-cyano-2-hydroxyphenyl)urea
CID 11245544
N-(2-bromophenyl)-2-(2-cyanoanilino)acetamide
CID 28580893
2-(2-bromoanilino)-5-fluorobenzonitrile
CID 55232513
N-(2-bromophenyl)-6-(2-cyanoanilino)pyridine-3-carboxamide
CID 109164779

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzonitrile?
The IUPAC name of 3-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzonitrile (CID 136644522) is 3-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzonitrile?
The canonical SMILES for 3-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzonitrile is N#Cc1cccc(NC2=NS(=O)N=C2Nc2ccccc2Br)c1O.
What is the InChIKey of 3-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzonitrile?
The InChIKey is NMEVKWVPVPPGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN5O2S/c16-10-5-1-2-6-11(10)18-14-15(21-24(23)20-14)19-12-7-3-4-9(8-17)13(12)22/h1-7,22H,(H,18,20)(H,19,21).
What are the key properties of 3-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzonitrile?
3-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzonitrile has a molecular weight of 404.25 g/mol, XLogP of 2.94, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzonitrile is sourced from PubChem (CID 136644522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).