2-N-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]-1,3-thiazole-2,4-diamine

C12H11BrN4OS — CID 168626698

IUPAC2-N-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESNc1csc(NN=Cc2cc(Br)c3c(c2)CCO3)n1
InChIInChI=1S/C12H11BrN4OS/c13-9-4-7(3-8-1-2-18-11(8)9)5-15-17-12-16-10(14)6-19-12/h3-6H,1-2,14H2,(H,16,17)
InChIKeySOTDXFBUXTUFCW-UHFFFAOYSA-N
MW339.22 g/mol
LogP2.87
Rot. Bonds3

About 2-N-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168626698) has the molecular formula C12H11BrN4OS and a molecular weight of 339.22 g/mol. Its IUPAC name is 2-N-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168626698
Molecular FormulaC12H11BrN4OS
Molecular Weight339.22 g/mol
Exact Mass337.98
IUPAC Name2-N-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESNc1csc(NN=Cc2cc(Br)c3c(c2)CCO3)n1
InChIInChI=1S/C12H11BrN4OS/c13-9-4-7(3-8-1-2-18-11(8)9)5-15-17-12-16-10(14)6-19-12/h3-6H,1-2,14H2,(H,16,17)
InChIKeySOTDXFBUXTUFCW-UHFFFAOYSA-N
XLogP2.87
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-N-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]-1,3-thiazole-2,4-diamine with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-[2-[2-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623755
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromophenol
CID 168625614
[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]thiourea
CID 168535061
(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylidenehydrazine
CID 168529950
5-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 168625822
2-N-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627477
N-[(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619527
2-N-[[4-(1,3-benzodioxol-5-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628021
2-N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628052
2-N-[(4-fluoro-3,5-dimethylphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627080
2-N-[(2,3,4,5,6-pentamethylphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626305
6-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2,4-dibromo-3-methylphenol
CID 168626422

Frequently Asked Questions

What is the IUPAC name of 2-N-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]-1,3-thiazole-2,4-diamine (CID 168626698) is 2-N-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]-1,3-thiazole-2,4-diamine is Nc1csc(NN=Cc2cc(Br)c3c(c2)CCO3)n1.
What is the InChIKey of 2-N-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is SOTDXFBUXTUFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4OS/c13-9-4-7(3-8-1-2-18-11(8)9)5-15-17-12-16-10(14)6-19-12/h3-6H,1-2,14H2,(H,16,17).
What are the key properties of 2-N-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 339.22 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168626698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).