[[amino-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate

C19H14F3N3O2S — CID 2744130

IUPAC[[amino-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate
SMILESCc1nc(-c2ccc(C(N)=NOC(=O)c3ccc(C(F)(F)F)cc3)cc2)cs1
InChIInChI=1S/C19H14F3N3O2S/c1-11-24-16(10-28-11)12-2-4-13(5-3-12)17(23)25-27-18(26)14-6-8-15(9-7-14)19(20,21)22/h2-10H,1H3,(H2,23,25)
InChIKeyWNPGMMYBLWMVIU-UHFFFAOYSA-N
MW405.40 g/mol
LogP4.61
Rot. Bonds4

About [[amino-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate

[[amino-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate (PubChem CID 2744130) has the molecular formula C19H14F3N3O2S and a molecular weight of 405.40 g/mol. Its IUPAC name is [[amino-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[[amino-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate
PubChem CID2744130
Molecular FormulaC19H14F3N3O2S
Molecular Weight405.40 g/mol
Exact Mass405.08
IUPAC Name[[amino-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate
SMILESCc1nc(-c2ccc(C(N)=NOC(=O)c3ccc(C(F)(F)F)cc3)cc2)cs1
InChIInChI=1S/C19H14F3N3O2S/c1-11-24-16(10-28-11)12-2-4-13(5-3-12)17(23)25-27-18(26)14-6-8-15(9-7-14)19(20,21)22/h2-10H,1H3,(H2,23,25)
InChIKeyWNPGMMYBLWMVIU-UHFFFAOYSA-N
XLogP4.61
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carboxamide
CID 19375948
N-hydroxy-4-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 167927329
[[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate
CID 4574737
3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentan-3-amine
CID 61336288
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethoxy)benzamide
CID 8534106
2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]guanidine
CID 87544723
[(Z)-[amino-[4-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] acetate
CID 59533943
2-methyl-4-[[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]benzamide
CID 167960554
[[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,2-dimethylpropanoate
CID 2739346
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 5372333
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate
CID 5344837
ethyl 2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]oxy-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808669

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate?
The IUPAC name of [[amino-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate (CID 2744130) is [[amino-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [[amino-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [[amino-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate is Cc1nc(-c2ccc(C(N)=NOC(=O)c3ccc(C(F)(F)F)cc3)cc2)cs1.
What is the InChIKey of [[amino-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate?
The InChIKey is WNPGMMYBLWMVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2S/c1-11-24-16(10-28-11)12-2-4-13(5-3-12)17(23)25-27-18(26)14-6-8-15(9-7-14)19(20,21)22/h2-10H,1H3,(H2,23,25).
What are the key properties of [[amino-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate?
[[amino-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate has a molecular weight of 405.40 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 2744130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).