N-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

C18H15ClFN3OS — CID 168617402

IUPACN-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2ccc(OCc3cccc(Cl)c3F)cc2)n1
InChIInChI=1S/C18H15ClFN3OS/c1-12-11-25-18(22-12)23-21-9-13-5-7-15(8-6-13)24-10-14-3-2-4-16(19)17(14)20/h2-9,11H,10H2,1H3,(H,22,23)
InChIKeyLIMGRPOSRWAPJC-UHFFFAOYSA-N
MW375.86 g/mol
LogP5.27
Rot. Bonds6

About N-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

N-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 168617402) has the molecular formula C18H15ClFN3OS and a molecular weight of 375.86 g/mol. Its IUPAC name is N-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID168617402
Molecular FormulaC18H15ClFN3OS
Molecular Weight375.86 g/mol
Exact Mass375.06
IUPAC NameN-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2ccc(OCc3cccc(Cl)c3F)cc2)n1
InChIInChI=1S/C18H15ClFN3OS/c1-12-11-25-18(22-12)23-21-9-13-5-7-15(8-6-13)24-10-14-3-2-4-16(19)17(14)20/h2-9,11H,10H2,1H3,(H,22,23)
InChIKeyLIMGRPOSRWAPJC-UHFFFAOYSA-N
XLogP5.27
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.86
LogP ≤ 55.27
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'}

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Related Compounds

N-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 71950877
ethyl 2-[2-[2-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623174
N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618498
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 5348565
4-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 42336661
N-[[4-(4-chlorophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617133
N-[[4-(2-chlorophenyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617180
N-[[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617598
N-[(3,6-dichloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617104
N-[[3-[(3-fluorophenoxy)methyl]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617378
N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617609
N-[[3-[(2-chloro-4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618147

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 168617402) is N-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is Cc1csc(NN=Cc2ccc(OCc3cccc(Cl)c3F)cc2)n1.
What is the InChIKey of N-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is LIMGRPOSRWAPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3OS/c1-12-11-25-18(22-12)23-21-9-13-5-7-15(8-6-13)24-10-14-3-2-4-16(19)17(14)20/h2-9,11H,10H2,1H3,(H,22,23).
What are the key properties of N-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
N-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 375.86 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168617402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).