(E)-N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine

C17H15F2N3OS — CID 97416572

IUPAC(E)-N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine
SMILESC/C(=N\N=c1\sc2ccccc2n1C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H15F2N3OS/c1-11(12-7-9-13(10-8-12)23-16(18)19)20-21-17-22(2)14-5-3-4-6-15(14)24-17/h3-10,16H,1-2H3/b20-11+,21-17+
InChIKeyOPSTYMOWRKQTAE-OYBAPSEUSA-N
MW347.39 g/mol
LogP4.17
Rot. Bonds4

About (E)-N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine

(E)-N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine (PubChem CID 97416572) has the molecular formula C17H15F2N3OS and a molecular weight of 347.39 g/mol. Its IUPAC name is (E)-N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name(E)-N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine
PubChem CID97416572
Molecular FormulaC17H15F2N3OS
Molecular Weight347.39 g/mol
Exact Mass347.09
IUPAC Name(E)-N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine
SMILESC/C(=N\N=c1\sc2ccccc2n1C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H15F2N3OS/c1-11(12-7-9-13(10-8-12)23-16(18)19)20-21-17-22(2)14-5-3-4-6-15(14)24-17/h3-10,16H,1-2H3/b20-11+,21-17+
InChIKeyOPSTYMOWRKQTAE-OYBAPSEUSA-N
XLogP4.17
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 54.17
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine?
The IUPAC name of (E)-N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine (CID 97416572) is (E)-N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine.
What is the SMILES notation for (E)-N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine?
The canonical SMILES for (E)-N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine is C/C(=N\N=c1\sc2ccccc2n1C)c1ccc(OC(F)F)cc1.
What is the InChIKey of (E)-N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine?
The InChIKey is OPSTYMOWRKQTAE-OYBAPSEUSA-N. The full InChI is InChI=1S/C17H15F2N3OS/c1-11(12-7-9-13(10-8-12)23-16(18)19)20-21-17-22(2)14-5-3-4-6-15(14)24-17/h3-10,16H,1-2H3/b20-11+,21-17+.
What are the key properties of (E)-N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine?
(E)-N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine has a molecular weight of 347.39 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine is sourced from PubChem (CID 97416572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).