N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide

C12H11BrN4O3S — CID 146025242

IUPACN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2snnc2C)cc(Br)c1O
InChIInChI=1S/C12H11BrN4O3S/c1-6-11(21-17-15-6)12(19)16-14-5-7-3-8(13)10(18)9(4-7)20-2/h3-5,18H,1-2H3,(H,16,19)/b14-5+
InChIKeyIEMMJSLLADUEEC-LHHJGKSTSA-N
MW371.22 g/mol
LogP2.09
Rot. Bonds4

About N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide (PubChem CID 146025242) has the molecular formula C12H11BrN4O3S and a molecular weight of 371.22 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide
PubChem CID146025242
Molecular FormulaC12H11BrN4O3S
Molecular Weight371.22 g/mol
Exact Mass369.97
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2snnc2C)cc(Br)c1O
InChIInChI=1S/C12H11BrN4O3S/c1-6-11(21-17-15-6)12(19)16-14-5-7-3-8(13)10(18)9(4-7)20-2/h3-5,18H,1-2H3,(H,16,19)/b14-5+
InChIKeyIEMMJSLLADUEEC-LHHJGKSTSA-N
XLogP2.09
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide
CID 141236547
N-[(4-methoxyphenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide
CID 4109418
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136919937
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135683422
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide
CID 136663475
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide
CID 135579888
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 135604377
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 2643124
ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135478861
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 135684598
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide
CID 135579559
[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135804345

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide (CID 146025242) is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide is COc1cc(/C=N/NC(=O)c2snnc2C)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide?
The InChIKey is IEMMJSLLADUEEC-LHHJGKSTSA-N. The full InChI is InChI=1S/C12H11BrN4O3S/c1-6-11(21-17-15-6)12(19)16-14-5-7-3-8(13)10(18)9(4-7)20-2/h3-5,18H,1-2H3,(H,16,19)/b14-5+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide?
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide has a molecular weight of 371.22 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 146025242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).