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

C18H13F4N3OS — CID 168578030

IUPACN-[[3-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCOc1c(C=NNc2nc(-c3ccccc3)cs2)ccc(C(F)(F)F)c1F
InChIInChI=1S/C18H13F4N3OS/c1-26-16-12(7-8-13(15(16)19)18(20,21)22)9-23-25-17-24-14(10-27-17)11-5-3-2-4-6-11/h2-10H,1H3,(H,24,25)
InChIKeyLAWUCWLTAZDCHN-UHFFFAOYSA-N
MW395.38 g/mol
LogP5.42
Rot. Bonds5

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

N-[[3-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168578030) has the molecular formula C18H13F4N3OS and a molecular weight of 395.38 g/mol. Its IUPAC name is N-[[3-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[3-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID168578030
Molecular FormulaC18H13F4N3OS
Molecular Weight395.38 g/mol
Exact Mass395.07
IUPAC NameN-[[3-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCOc1c(C=NNc2nc(-c3ccccc3)cs2)ccc(C(F)(F)F)c1F
InChIInChI=1S/C18H13F4N3OS/c1-26-16-12(7-8-13(15(16)19)18(20,21)22)9-23-25-17-24-14(10-27-17)11-5-3-2-4-6-11/h2-10H,1H3,(H,24,25)
InChIKeyLAWUCWLTAZDCHN-UHFFFAOYSA-N
XLogP5.42
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.38
LogP ≤ 55.42
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-[(2,4-difluoro-3-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577365
N-[[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578213
N-[[2-fluoro-5-methyl-3-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578202
N-[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577930
N-[(3-bromo-2,4-difluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578789
N-[(Z)-(3,5-dichloro-2,4-dimethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 110531999
4-bromo-2,3-dimethoxy-6-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168577493
N-(naphthalen-1-ylmethylideneamino)-4-phenyl-1,3-thiazol-2-amine
CID 40562842
N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577370
N-[[3-methoxy-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578782
2-iodo-6-methoxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168578076
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-[[3-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[3-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168578030) is N-[[3-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[3-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[3-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is COc1c(C=NNc2nc(-c3ccccc3)cs2)ccc(C(F)(F)F)c1F.
What is the InChIKey of N-[[3-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is LAWUCWLTAZDCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3OS/c1-26-16-12(7-8-13(15(16)19)18(20,21)22)9-23-25-17-24-14(10-27-17)11-5-3-2-4-6-11/h2-10H,1H3,(H,24,25).
What are the key properties of N-[[3-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[[3-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 395.38 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168578030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).