(2E)-2-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]-2-cyano-N-[4-(trifluoromethyl)phenyl]acetamide

C17H13ClF3N5OS — CID 54752013

IUPAC(2E)-2-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]-2-cyano-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESN#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C1/NCCN1Cc1cnc(Cl)s1
InChIInChI=1S/C17H13ClF3N5OS/c18-16-24-8-12(28-16)9-26-6-5-23-14(26)13(7-22)15(27)25-11-3-1-10(2-4-11)17(19,20)21/h1-4,8,23H,5-6,9H2,(H,25,27)/b14-13+
InChIKeyAGFVLHJHJRGTFD-BUHFOSPRSA-N
MW427.84 g/mol
LogP3.59
Rot. Bonds4

About (2E)-2-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]-2-cyano-N-[4-(trifluoromethyl)phenyl]acetamide

(2E)-2-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]-2-cyano-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 54752013) has the molecular formula C17H13ClF3N5OS and a molecular weight of 427.84 g/mol. Its IUPAC name is (2E)-2-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]-2-cyano-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name(2E)-2-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]-2-cyano-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID54752013
Molecular FormulaC17H13ClF3N5OS
Molecular Weight427.84 g/mol
Exact Mass427.05
IUPAC Name(2E)-2-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]-2-cyano-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESN#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C1/NCCN1Cc1cnc(Cl)s1
InChIInChI=1S/C17H13ClF3N5OS/c18-16-24-8-12(28-16)9-26-6-5-23-14(26)13(7-22)15(27)25-11-3-1-10(2-4-11)17(19,20)21/h1-4,8,23H,5-6,9H2,(H,25,27)/b14-13+
InChIKeyAGFVLHJHJRGTFD-BUHFOSPRSA-N
XLogP3.59
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]-2-cyano-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of (2E)-2-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]-2-cyano-N-[4-(trifluoromethyl)phenyl]acetamide (CID 54752013) is (2E)-2-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]-2-cyano-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for (2E)-2-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]-2-cyano-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for (2E)-2-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]-2-cyano-N-[4-(trifluoromethyl)phenyl]acetamide is N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C1/NCCN1Cc1cnc(Cl)s1.
What is the InChIKey of (2E)-2-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]-2-cyano-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is AGFVLHJHJRGTFD-BUHFOSPRSA-N. The full InChI is InChI=1S/C17H13ClF3N5OS/c18-16-24-8-12(28-16)9-26-6-5-23-14(26)13(7-22)15(27)25-11-3-1-10(2-4-11)17(19,20)21/h1-4,8,23H,5-6,9H2,(H,25,27)/b14-13+.
What are the key properties of (2E)-2-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]-2-cyano-N-[4-(trifluoromethyl)phenyl]acetamide?
(2E)-2-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]-2-cyano-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 427.84 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]-2-cyano-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 54752013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).