N-[(Z)-1-[3-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzothiazol-2-amine

C16H13F2N3OS — CID 9017037

IUPACN-[(Z)-1-[3-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzothiazol-2-amine
SMILESC/C(=N/Nc1nc2ccccc2s1)c1cccc(OC(F)F)c1
InChIInChI=1S/C16H13F2N3OS/c1-10(11-5-4-6-12(9-11)22-15(17)18)20-21-16-19-13-7-2-3-8-14(13)23-16/h2-9,15H,1H3,(H,19,21)/b20-10-
InChIKeyJAFYBHIHTWBPFS-JMIUGGIZSA-N
MW333.36 g/mol
LogP4.73
Rot. Bonds5

About N-[(Z)-1-[3-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzothiazol-2-amine

N-[(Z)-1-[3-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 9017037) has the molecular formula C16H13F2N3OS and a molecular weight of 333.36 g/mol. Its IUPAC name is N-[(Z)-1-[3-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-1-[3-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzothiazol-2-amine
PubChem CID9017037
Molecular FormulaC16H13F2N3OS
Molecular Weight333.36 g/mol
Exact Mass333.07
IUPAC NameN-[(Z)-1-[3-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzothiazol-2-amine
SMILESC/C(=N/Nc1nc2ccccc2s1)c1cccc(OC(F)F)c1
InChIInChI=1S/C16H13F2N3OS/c1-10(11-5-4-6-12(9-11)22-15(17)18)20-21-16-19-13-7-2-3-8-14(13)23-16/h2-9,15H,1H3,(H,19,21)/b20-10-
InChIKeyJAFYBHIHTWBPFS-JMIUGGIZSA-N
XLogP4.73
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 54.73
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-[(Z)-1-(3-fluorophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 29223445
N-(1-pyridin-3-ylethylideneamino)-1,3-benzothiazol-2-amine
CID 4283631
N-[(Z)-1-[3-(difluoromethoxy)phenyl]ethylideneamino]-4-fluoroaniline
CID 9076263
2-[(2Z)-2-[1-[3-(difluoromethoxy)phenyl]ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135824051
2-[(2Z)-2-[1-[3-(difluoromethoxy)phenyl]ethylidene]hydrazinyl]-3-ethylquinazolin-4-one
CID 8983820
N-[1-(4-phenylmethoxyphenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 3249853
N-[(Z)-1-(2,5-difluorophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 9017093
3-[3-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-1,3-oxazolidin-2-one
CID 126798842
N-[(E)-1-[3,5-bis(difluoromethoxy)phenyl]ethylideneamino]aniline
CID 121005385
N-[(E)-1-(2-aminophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 162655441
2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-1H-pyridin-4-one
CID 145130276
N-[(E)-1-pyrimidin-4-ylethylideneamino]-1,3-benzothiazol-2-amine
CID 5351439

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[3-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(Z)-1-[3-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzothiazol-2-amine (CID 9017037) is N-[(Z)-1-[3-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(Z)-1-[3-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(Z)-1-[3-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzothiazol-2-amine is C/C(=N/Nc1nc2ccccc2s1)c1cccc(OC(F)F)c1.
What is the InChIKey of N-[(Z)-1-[3-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is JAFYBHIHTWBPFS-JMIUGGIZSA-N. The full InChI is InChI=1S/C16H13F2N3OS/c1-10(11-5-4-6-12(9-11)22-15(17)18)20-21-16-19-13-7-2-3-8-14(13)23-16/h2-9,15H,1H3,(H,19,21)/b20-10-.
What are the key properties of N-[(Z)-1-[3-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzothiazol-2-amine?
N-[(Z)-1-[3-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 333.36 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[3-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 9017037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).