N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

C27H14F12N6S — CID 70681463

IUPACN-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESFC(F)(F)c1cc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H14F12N6S/c28-24(29,30)15-5-13(6-16(9-15)25(31,32)33)20(11-45-22-4-2-1-3-19(22)42-44-45)41-43-23-40-21(12-46-23)14-7-17(26(34,35)36)10-18(8-14)27(37,38)39/h1-10,12H,11H2,(H,40,43)/b41-20-
InChIKeyFAKYEQQEJJWGCH-CHSRVYTFSA-N
MW682.49 g/mol
LogP9.15
Rot. Bonds6

About N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (PubChem CID 70681463) has the molecular formula C27H14F12N6S and a molecular weight of 682.49 g/mol. Its IUPAC name is N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
PubChem CID70681463
Molecular FormulaC27H14F12N6S
Molecular Weight682.49 g/mol
Exact Mass682.08
IUPAC NameN-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESFC(F)(F)c1cc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H14F12N6S/c28-24(29,30)15-5-13(6-16(9-15)25(31,32)33)20(11-45-22-4-2-1-3-19(22)42-44-45)41-43-23-40-21(12-46-23)14-7-17(26(34,35)36)10-18(8-14)27(37,38)39/h1-10,12H,11H2,(H,40,43)/b41-20-
InChIKeyFAKYEQQEJJWGCH-CHSRVYTFSA-N
XLogP9.15
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.49
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (CID 70681463) is N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is FC(F)(F)c1cc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is FAKYEQQEJJWGCH-CHSRVYTFSA-N. The full InChI is InChI=1S/C27H14F12N6S/c28-24(29,30)15-5-13(6-16(9-15)25(31,32)33)20(11-45-22-4-2-1-3-19(22)42-44-45)41-43-23-40-21(12-46-23)14-7-17(26(34,35)36)10-18(8-14)27(37,38)39/h1-10,12H,11H2,(H,40,43)/b41-20-.
What are the key properties of N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 682.49 g/mol, XLogP of 9.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 70681463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).