(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazol-4-yl]ethanimine

C13H12Cl2N6OS2 — CID 44613628

IUPAC(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazol-4-yl]ethanimine
SMILESC/C(=N\OCc1cnc(Cl)s1)c1nnn(Cc2cnc(Cl)s2)c1C
InChIInChI=1S/C13H12Cl2N6OS2/c1-7(19-22-6-10-4-17-13(15)24-10)11-8(2)21(20-18-11)5-9-3-16-12(14)23-9/h3-4H,5-6H2,1-2H3/b19-7+
InChIKeyKKOCISLCQUFPIW-FBCYGCLPSA-N
MW403.32 g/mol
LogP3.80
Rot. Bonds6

About (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazol-4-yl]ethanimine

(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazol-4-yl]ethanimine (PubChem CID 44613628) has the molecular formula C13H12Cl2N6OS2 and a molecular weight of 403.32 g/mol. Its IUPAC name is (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazol-4-yl]ethanimine.

Molecular Properties

Compound Name(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazol-4-yl]ethanimine
PubChem CID44613628
Molecular FormulaC13H12Cl2N6OS2
Molecular Weight403.32 g/mol
Exact Mass401.99
IUPAC Name(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazol-4-yl]ethanimine
SMILESC/C(=N\OCc1cnc(Cl)s1)c1nnn(Cc2cnc(Cl)s2)c1C
InChIInChI=1S/C13H12Cl2N6OS2/c1-7(19-22-6-10-4-17-13(15)24-10)11-8(2)21(20-18-11)5-9-3-16-12(14)23-9/h3-4H,5-6H2,1-2H3/b19-7+
InChIKeyKKOCISLCQUFPIW-FBCYGCLPSA-N
XLogP3.80
TPSA78.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazol-4-yl]ethanimine?
The IUPAC name of (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazol-4-yl]ethanimine (CID 44613628) is (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazol-4-yl]ethanimine.
What is the SMILES notation for (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazol-4-yl]ethanimine?
The canonical SMILES for (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazol-4-yl]ethanimine is C/C(=N\OCc1cnc(Cl)s1)c1nnn(Cc2cnc(Cl)s2)c1C.
What is the InChIKey of (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazol-4-yl]ethanimine?
The InChIKey is KKOCISLCQUFPIW-FBCYGCLPSA-N. The full InChI is InChI=1S/C13H12Cl2N6OS2/c1-7(19-22-6-10-4-17-13(15)24-10)11-8(2)21(20-18-11)5-9-3-16-12(14)23-9/h3-4H,5-6H2,1-2H3/b19-7+.
What are the key properties of (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazol-4-yl]ethanimine?
(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazol-4-yl]ethanimine has a molecular weight of 403.32 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazol-4-yl]ethanimine is sourced from PubChem (CID 44613628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).