4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol;4-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol

C28H20Cl2F3N5O2S — CID 173032532

IUPAC4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol;4-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
SMILESOc1ccc(C=NNc2c(Cl)cc(C(F)(F)F)cc2Cl)cc1.Oc1ccc(C=NNc2nc3ccccc3s2)cc1
InChIInChI=1S/C14H9Cl2F3N2O.C14H11N3OS/c15-11-5-9(14(17,18)19)6-12(16)13(11)21-20-7-8-1-3-10(22)4-2-8;18-11-7-5-10(6-8-11)9-15-17-14-16-12-3-1-2-4-13(12)19-14/h1-7,21-22H;1-9,18H,(H,16,17)
InChIKeyNONVZXJEHUWYSW-UHFFFAOYSA-N
MW618.47 g/mol
LogP8.61
Rot. Bonds6

About 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol;4-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol

4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol;4-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol (PubChem CID 173032532) has the molecular formula C28H20Cl2F3N5O2S and a molecular weight of 618.47 g/mol. Its IUPAC name is 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol;4-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol;4-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
PubChem CID173032532
Molecular FormulaC28H20Cl2F3N5O2S
Molecular Weight618.47 g/mol
Exact Mass617.07
IUPAC Name4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol;4-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
SMILESOc1ccc(C=NNc2c(Cl)cc(C(F)(F)F)cc2Cl)cc1.Oc1ccc(C=NNc2nc3ccccc3s2)cc1
InChIInChI=1S/C14H9Cl2F3N2O.C14H11N3OS/c15-11-5-9(14(17,18)19)6-12(16)13(11)21-20-7-8-1-3-10(22)4-2-8;18-11-7-5-10(6-8-11)9-15-17-14-16-12-3-1-2-4-13(12)19-14/h1-7,21-22H;1-9,18H,(H,16,17)
InChIKeyNONVZXJEHUWYSW-UHFFFAOYSA-N
XLogP8.61
TPSA102.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.47
LogP ≤ 58.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol;4-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol?
The IUPAC name of 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol;4-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol (CID 173032532) is 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol;4-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol;4-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol;4-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol is Oc1ccc(C=NNc2c(Cl)cc(C(F)(F)F)cc2Cl)cc1.Oc1ccc(C=NNc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol;4-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol?
The InChIKey is NONVZXJEHUWYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3N2O.C14H11N3OS/c15-11-5-9(14(17,18)19)6-12(16)13(11)21-20-7-8-1-3-10(22)4-2-8;18-11-7-5-10(6-8-11)9-15-17-14-16-12-3-1-2-4-13(12)19-14/h1-7,21-22H;1-9,18H,(H,16,17).
What are the key properties of 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol;4-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol?
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol;4-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol has a molecular weight of 618.47 g/mol, XLogP of 8.61, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol;4-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 173032532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).