N-[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C17H13ClFN3OS — CID 168577930

IUPACN-[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCOc1ccc(C=NNc2nc(-c3ccccc3)cs2)c(Cl)c1F
InChIInChI=1S/C17H13ClFN3OS/c1-23-14-8-7-12(15(18)16(14)19)9-20-22-17-21-13(10-24-17)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)
InChIKeyWNFIIPZYPRLZJC-UHFFFAOYSA-N
MW361.83 g/mol
LogP5.06
Rot. Bonds5

About N-[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168577930) has the molecular formula C17H13ClFN3OS and a molecular weight of 361.83 g/mol. Its IUPAC name is N-[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID168577930
Molecular FormulaC17H13ClFN3OS
Molecular Weight361.83 g/mol
Exact Mass361.05
IUPAC NameN-[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCOc1ccc(C=NNc2nc(-c3ccccc3)cs2)c(Cl)c1F
InChIInChI=1S/C17H13ClFN3OS/c1-23-14-8-7-12(15(18)16(14)19)9-20-22-17-21-13(10-24-17)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)
InChIKeyWNFIIPZYPRLZJC-UHFFFAOYSA-N
XLogP5.06
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.83
LogP ≤ 55.06
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-[(5-chloro-2-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578410
N-[(2,4-difluoro-3-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577365
N-[(3-chloro-2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576673
2-iodo-6-methoxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168578076
4-(4-chlorophenyl)-N-[(2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 2845165
3-bromo-2-chloro-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168579022
N-[(Z)-(3,5-dichloro-2,4-dimethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 110531999
N-[[3-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578030
N-[[2-(3,4-dimethoxyphenyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576815
N-[(3-bromo-2,4-difluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578789
N-[(4-chloro-3-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578178
N-[(6-bromo-2,3-dimethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576749

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168577930) is N-[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is COc1ccc(C=NNc2nc(-c3ccccc3)cs2)c(Cl)c1F.
What is the InChIKey of N-[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is WNFIIPZYPRLZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3OS/c1-23-14-8-7-12(15(18)16(14)19)9-20-22-17-21-13(10-24-17)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22).
What are the key properties of N-[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 361.83 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168577930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).