N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide

C13H12BrN3O2S — CID 2311525

IUPACN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)NN=Cc2cc(Br)ccc2O)s1
InChIInChI=1S/C13H12BrN3O2S/c1-7-12(20-8(2)16-7)13(19)17-15-6-9-5-10(14)3-4-11(9)18/h3-6,18H,1-2H3,(H,17,19)
InChIKeySMTCLIJPXXLZHV-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.99
Rot. Bonds3

About N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide

N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 2311525) has the molecular formula C13H12BrN3O2S and a molecular weight of 354.23 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID2311525
Molecular FormulaC13H12BrN3O2S
Molecular Weight354.23 g/mol
Exact Mass352.98
IUPAC NameN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)NN=Cc2cc(Br)ccc2O)s1
InChIInChI=1S/C13H12BrN3O2S/c1-7-12(20-8(2)16-7)13(19)17-15-6-9-5-10(14)3-4-11(9)18/h3-6,18H,1-2H3,(H,17,19)
InChIKeySMTCLIJPXXLZHV-UHFFFAOYSA-N
XLogP2.99
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide (CID 2311525) is N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide is Cc1nc(C)c(C(=O)NN=Cc2cc(Br)ccc2O)s1.
What is the InChIKey of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is SMTCLIJPXXLZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2S/c1-7-12(20-8(2)16-7)13(19)17-15-6-9-5-10(14)3-4-11(9)18/h3-6,18H,1-2H3,(H,17,19).
What are the key properties of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 354.23 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 2311525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).