N-[(6-bromo-3-chloro-2-phenoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine

C17H13BrClN3OS — CID 168618982

IUPACN-[(6-bromo-3-chloro-2-phenoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2c(Br)ccc(Cl)c2Oc2ccccc2)n1
InChIInChI=1S/C17H13BrClN3OS/c1-11-10-24-17(21-11)22-20-9-13-14(18)7-8-15(19)16(13)23-12-5-3-2-4-6-12/h2-10H,1H3,(H,21,22)
InChIKeyIUBBZMOCSZZXCJ-UHFFFAOYSA-N
MW422.74 g/mol
LogP6.11
Rot. Bonds5

About N-[(6-bromo-3-chloro-2-phenoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine

N-[(6-bromo-3-chloro-2-phenoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 168618982) has the molecular formula C17H13BrClN3OS and a molecular weight of 422.74 g/mol. Its IUPAC name is N-[(6-bromo-3-chloro-2-phenoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(6-bromo-3-chloro-2-phenoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID168618982
Molecular FormulaC17H13BrClN3OS
Molecular Weight422.74 g/mol
Exact Mass420.97
IUPAC NameN-[(6-bromo-3-chloro-2-phenoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2c(Br)ccc(Cl)c2Oc2ccccc2)n1
InChIInChI=1S/C17H13BrClN3OS/c1-11-10-24-17(21-11)22-20-9-13-14(18)7-8-15(19)16(13)23-12-5-3-2-4-6-12/h2-10H,1H3,(H,21,22)
InChIKeyIUBBZMOCSZZXCJ-UHFFFAOYSA-N
XLogP6.11
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(6-bromo-3-chloro-2-phenoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine 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

4-methyl-N-[(2,3,6-trichlorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 2787296
N-[(3,6-dichloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617104
N-[(6-chloro-2,3-difluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617069
N-[[4-(4-chlorophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617133
N-[(4-bromo-3-chloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619608
2,4-dibromo-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 2791064
N-[[2-(2-chlorophenyl)sulfanylphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618080
N-[(2,6-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168616905
N-[(6-bromo-2,3-dimethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576749
N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617137
4-methyl-N-[[4-(4-propan-2-ylphenoxy)phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168619483
N-[[4-(2-chlorophenyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617180

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-3-chloro-2-phenoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(6-bromo-3-chloro-2-phenoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 168618982) is N-[(6-bromo-3-chloro-2-phenoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(6-bromo-3-chloro-2-phenoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(6-bromo-3-chloro-2-phenoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine is Cc1csc(NN=Cc2c(Br)ccc(Cl)c2Oc2ccccc2)n1.
What is the InChIKey of N-[(6-bromo-3-chloro-2-phenoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is IUBBZMOCSZZXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN3OS/c1-11-10-24-17(21-11)22-20-9-13-14(18)7-8-15(19)16(13)23-12-5-3-2-4-6-12/h2-10H,1H3,(H,21,22).
What are the key properties of N-[(6-bromo-3-chloro-2-phenoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
N-[(6-bromo-3-chloro-2-phenoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 422.74 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-3-chloro-2-phenoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168618982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).