N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C17H12F2N4O3S — CID 168577731

IUPACN-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(OC(F)F)c(C=NNc2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C17H12F2N4O3S/c18-16(19)26-15-7-6-13(23(24)25)8-12(15)9-20-22-17-21-14(10-27-17)11-4-2-1-3-5-11/h1-10,16H,(H,21,22)
InChIKeyAVNRYQDDNBCMFU-UHFFFAOYSA-N
MW390.37 g/mol
LogP4.77
Rot. Bonds7

About N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168577731) has the molecular formula C17H12F2N4O3S and a molecular weight of 390.37 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID168577731
Molecular FormulaC17H12F2N4O3S
Molecular Weight390.37 g/mol
Exact Mass390.06
IUPAC NameN-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(OC(F)F)c(C=NNc2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C17H12F2N4O3S/c18-16(19)26-15-7-6-13(23(24)25)8-12(15)9-20-22-17-21-14(10-27-17)11-4-2-1-3-5-11/h1-10,16H,(H,21,22)
InChIKeyAVNRYQDDNBCMFU-UHFFFAOYSA-N
XLogP4.77
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1347731
N-[[3,4-bis(difluoromethoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578057
2-(difluoromethoxy)-5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 112806003
4-(4-nitrophenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110340860
4-(3,4-dichlorophenyl)-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 2311169
N-[(3,5-dichloro-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577401
N-[(3,6-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577859
N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]benzamide
CID 3325601
N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-1-methylbenzimidazol-2-amine
CID 6298016
N-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 110339479
4-methyl-N-[[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168617583
N-[(5-chloro-2-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578410

Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168577731) is N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is O=[N+]([O-])c1ccc(OC(F)F)c(C=NNc2nc(-c3ccccc3)cs2)c1.
What is the InChIKey of N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is AVNRYQDDNBCMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4O3S/c18-16(19)26-15-7-6-13(23(24)25)8-12(15)9-20-22-17-21-14(10-27-17)11-4-2-1-3-5-11/h1-10,16H,(H,21,22).
What are the key properties of N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 390.37 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168577731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).