(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)pyrazol-4-yl]methanimine

C17H14ClF3N4O2S — CID 25156931

IUPAC(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)pyrazol-4-yl]methanimine
SMILESCc1ccc(Oc2c(/C=N/OCc3cnc(Cl)s3)c(C(F)(F)F)nn2C)cc1
InChIInChI=1S/C17H14ClF3N4O2S/c1-10-3-5-11(6-4-10)27-15-13(14(17(19,20)21)24-25(15)2)8-23-26-9-12-7-22-16(18)28-12/h3-8H,9H2,1-2H3/b23-8+
InChIKeyNBDHBIPRVVNHCQ-LIMNOBDPSA-N
MW430.84 g/mol
LogP5.20
Rot. Bonds6

About (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)pyrazol-4-yl]methanimine

(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)pyrazol-4-yl]methanimine (PubChem CID 25156931) has the molecular formula C17H14ClF3N4O2S and a molecular weight of 430.84 g/mol. Its IUPAC name is (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)pyrazol-4-yl]methanimine.

Molecular Properties

Compound Name(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)pyrazol-4-yl]methanimine
PubChem CID25156931
Molecular FormulaC17H14ClF3N4O2S
Molecular Weight430.84 g/mol
Exact Mass430.05
IUPAC Name(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)pyrazol-4-yl]methanimine
SMILESCc1ccc(Oc2c(/C=N/OCc3cnc(Cl)s3)c(C(F)(F)F)nn2C)cc1
InChIInChI=1S/C17H14ClF3N4O2S/c1-10-3-5-11(6-4-10)27-15-13(14(17(19,20)21)24-25(15)2)8-23-26-9-12-7-22-16(18)28-12/h3-8H,9H2,1-2H3/b23-8+
InChIKeyNBDHBIPRVVNHCQ-LIMNOBDPSA-N
XLogP5.20
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.84
LogP ≤ 55.20
H-Bond Donors ≤ 50
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 (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
The IUPAC name of (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)pyrazol-4-yl]methanimine (CID 25156931) is (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)pyrazol-4-yl]methanimine.
What is the SMILES notation for (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
The canonical SMILES for (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)pyrazol-4-yl]methanimine is Cc1ccc(Oc2c(/C=N/OCc3cnc(Cl)s3)c(C(F)(F)F)nn2C)cc1.
What is the InChIKey of (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
The InChIKey is NBDHBIPRVVNHCQ-LIMNOBDPSA-N. The full InChI is InChI=1S/C17H14ClF3N4O2S/c1-10-3-5-11(6-4-10)27-15-13(14(17(19,20)21)24-25(15)2)8-23-26-9-12-7-22-16(18)28-12/h3-8H,9H2,1-2H3/b23-8+.
What are the key properties of (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)pyrazol-4-yl]methanimine has a molecular weight of 430.84 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)pyrazol-4-yl]methanimine is sourced from PubChem (CID 25156931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).