3-[N-[(4-bromo-1,3-thiazol-2-yl)methoxy]-C-phenylcarbonimidoyl]-4-methyl-1,2,4-oxadiazol-5-one

C14H11BrN4O3S — CID 131745274

IUPAC3-[N-[(4-bromo-1,3-thiazol-2-yl)methoxy]-C-phenylcarbonimidoyl]-4-methyl-1,2,4-oxadiazol-5-one
SMILESCn1c(C(=NOCc2nc(Br)cs2)c2ccccc2)noc1=O
InChIInChI=1S/C14H11BrN4O3S/c1-19-13(18-22-14(19)20)12(9-5-3-2-4-6-9)17-21-7-11-16-10(15)8-23-11/h2-6,8H,7H2,1H3
InChIKeyKADKLUTZOSMPGS-UHFFFAOYSA-N
MW395.24 g/mol
LogP2.56
Rot. Bonds5

About 3-[N-[(4-bromo-1,3-thiazol-2-yl)methoxy]-C-phenylcarbonimidoyl]-4-methyl-1,2,4-oxadiazol-5-one

3-[N-[(4-bromo-1,3-thiazol-2-yl)methoxy]-C-phenylcarbonimidoyl]-4-methyl-1,2,4-oxadiazol-5-one (PubChem CID 131745274) has the molecular formula C14H11BrN4O3S and a molecular weight of 395.24 g/mol. Its IUPAC name is 3-[N-[(4-bromo-1,3-thiazol-2-yl)methoxy]-C-phenylcarbonimidoyl]-4-methyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[N-[(4-bromo-1,3-thiazol-2-yl)methoxy]-C-phenylcarbonimidoyl]-4-methyl-1,2,4-oxadiazol-5-one
PubChem CID131745274
Molecular FormulaC14H11BrN4O3S
Molecular Weight395.24 g/mol
Exact Mass393.97
IUPAC Name3-[N-[(4-bromo-1,3-thiazol-2-yl)methoxy]-C-phenylcarbonimidoyl]-4-methyl-1,2,4-oxadiazol-5-one
SMILESCn1c(C(=NOCc2nc(Br)cs2)c2ccccc2)noc1=O
InChIInChI=1S/C14H11BrN4O3S/c1-19-13(18-22-14(19)20)12(9-5-3-2-4-6-9)17-21-7-11-16-10(15)8-23-11/h2-6,8H,7H2,1H3
InChIKeyKADKLUTZOSMPGS-UHFFFAOYSA-N
XLogP2.56
TPSA82.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-N-[(4-bromo-1,3-thiazol-2-yl)methoxy]-C-phenylcarbonimidoyl]-2-methyl-1,2,4-oxadiazol-5-one
CID 90390849
3-[(Z)-N-[[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]methoxy]-C-phenylcarbonimidoyl]-2-methyl-1,2,4-oxadiazol-5-one
CID 90390540
tert-butyl N-(2-cyclohexylethyl)-N-[6-[[(Z)-[(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 140660332
N-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide
CID 58806356
3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 66547557
2-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione
CID 87259404
[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]methanamine
CID 86653133
1-phenyl-1-pyridin-2-yl-N-(thiophen-2-ylmethoxy)methanimine
CID 173361477
4-bromo-2-[(1-methylbenzimidazol-2-yl)methyl]-1,3-thiazole
CID 79754486
[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl] N-aminocarbamate
CID 150170848
tert-butyl N-[6-[[(E)-[(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 131741639
[2-(carboxyamino)-1,3-thiazol-4-yl]-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]carbamic acid
CID 174995852

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(4-bromo-1,3-thiazol-2-yl)methoxy]-C-phenylcarbonimidoyl]-4-methyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[N-[(4-bromo-1,3-thiazol-2-yl)methoxy]-C-phenylcarbonimidoyl]-4-methyl-1,2,4-oxadiazol-5-one (CID 131745274) is 3-[N-[(4-bromo-1,3-thiazol-2-yl)methoxy]-C-phenylcarbonimidoyl]-4-methyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[N-[(4-bromo-1,3-thiazol-2-yl)methoxy]-C-phenylcarbonimidoyl]-4-methyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[N-[(4-bromo-1,3-thiazol-2-yl)methoxy]-C-phenylcarbonimidoyl]-4-methyl-1,2,4-oxadiazol-5-one is Cn1c(C(=NOCc2nc(Br)cs2)c2ccccc2)noc1=O.
What is the InChIKey of 3-[N-[(4-bromo-1,3-thiazol-2-yl)methoxy]-C-phenylcarbonimidoyl]-4-methyl-1,2,4-oxadiazol-5-one?
The InChIKey is KADKLUTZOSMPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O3S/c1-19-13(18-22-14(19)20)12(9-5-3-2-4-6-9)17-21-7-11-16-10(15)8-23-11/h2-6,8H,7H2,1H3.
What are the key properties of 3-[N-[(4-bromo-1,3-thiazol-2-yl)methoxy]-C-phenylcarbonimidoyl]-4-methyl-1,2,4-oxadiazol-5-one?
3-[N-[(4-bromo-1,3-thiazol-2-yl)methoxy]-C-phenylcarbonimidoyl]-4-methyl-1,2,4-oxadiazol-5-one has a molecular weight of 395.24 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(4-bromo-1,3-thiazol-2-yl)methoxy]-C-phenylcarbonimidoyl]-4-methyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 131745274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).