S-[(Z)-3-[(2-amino-2-oxoethyl)-methylamino]-1-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]-3-oxoprop-1-en-2-yl] methanethioate

C23H22ClF3N4O3S — CID 153337610

IUPACS-[(Z)-3-[(2-amino-2-oxoethyl)-methylamino]-1-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]-3-oxoprop-1-en-2-yl] methanethioate
SMILES[H]/N=C(\C)c1cc(/C=C(\SC=O)C(=O)N(C)CC(N)=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C23H22ClF3N4O3S/c1-13(28)17-7-14(8-20(35-12-32)22(34)31(2)11-21(29)33)3-6-19(17)30-10-15-4-5-16(24)9-18(15)23(25,26)27/h3-9,12,28,30H,10-11H2,1-2H3,(H2,29,33)/b20-8-,28-13+
InChIKeyOAIJZNIBTPWOAE-KGVLPSPVSA-N
MW526.97 g/mol
LogP4.57
Rot. Bonds10

About S-[(Z)-3-[(2-amino-2-oxoethyl)-methylamino]-1-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]-3-oxoprop-1-en-2-yl] methanethioate

S-[(Z)-3-[(2-amino-2-oxoethyl)-methylamino]-1-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]-3-oxoprop-1-en-2-yl] methanethioate (PubChem CID 153337610) has the molecular formula C23H22ClF3N4O3S and a molecular weight of 526.97 g/mol. Its IUPAC name is S-[(Z)-3-[(2-amino-2-oxoethyl)-methylamino]-1-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]-3-oxoprop-1-en-2-yl] methanethioate.

Molecular Properties

Compound NameS-[(Z)-3-[(2-amino-2-oxoethyl)-methylamino]-1-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]-3-oxoprop-1-en-2-yl] methanethioate
PubChem CID153337610
Molecular FormulaC23H22ClF3N4O3S
Molecular Weight526.97 g/mol
Exact Mass526.11
IUPAC NameS-[(Z)-3-[(2-amino-2-oxoethyl)-methylamino]-1-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]-3-oxoprop-1-en-2-yl] methanethioate
SMILES[H]/N=C(\C)c1cc(/C=C(\SC=O)C(=O)N(C)CC(N)=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C23H22ClF3N4O3S/c1-13(28)17-7-14(8-20(35-12-32)22(34)31(2)11-21(29)33)3-6-19(17)30-10-15-4-5-16(24)9-18(15)23(25,26)27/h3-9,12,28,30H,10-11H2,1-2H3,(H2,29,33)/b20-8-,28-13+
InChIKeyOAIJZNIBTPWOAE-KGVLPSPVSA-N
XLogP4.57
TPSA116.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.97
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[(Z)-3-[(2-amino-2-oxoethyl)-methylamino]-1-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]-3-oxoprop-1-en-2-yl] methanethioate?
The IUPAC name of S-[(Z)-3-[(2-amino-2-oxoethyl)-methylamino]-1-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]-3-oxoprop-1-en-2-yl] methanethioate (CID 153337610) is S-[(Z)-3-[(2-amino-2-oxoethyl)-methylamino]-1-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]-3-oxoprop-1-en-2-yl] methanethioate.
What is the SMILES notation for S-[(Z)-3-[(2-amino-2-oxoethyl)-methylamino]-1-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]-3-oxoprop-1-en-2-yl] methanethioate?
The canonical SMILES for S-[(Z)-3-[(2-amino-2-oxoethyl)-methylamino]-1-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]-3-oxoprop-1-en-2-yl] methanethioate is [H]/N=C(\C)c1cc(/C=C(\SC=O)C(=O)N(C)CC(N)=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of S-[(Z)-3-[(2-amino-2-oxoethyl)-methylamino]-1-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]-3-oxoprop-1-en-2-yl] methanethioate?
The InChIKey is OAIJZNIBTPWOAE-KGVLPSPVSA-N. The full InChI is InChI=1S/C23H22ClF3N4O3S/c1-13(28)17-7-14(8-20(35-12-32)22(34)31(2)11-21(29)33)3-6-19(17)30-10-15-4-5-16(24)9-18(15)23(25,26)27/h3-9,12,28,30H,10-11H2,1-2H3,(H2,29,33)/b20-8-,28-13+.
What are the key properties of S-[(Z)-3-[(2-amino-2-oxoethyl)-methylamino]-1-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]-3-oxoprop-1-en-2-yl] methanethioate?
S-[(Z)-3-[(2-amino-2-oxoethyl)-methylamino]-1-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]-3-oxoprop-1-en-2-yl] methanethioate has a molecular weight of 526.97 g/mol, XLogP of 4.57, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(Z)-3-[(2-amino-2-oxoethyl)-methylamino]-1-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]-3-oxoprop-1-en-2-yl] methanethioate is sourced from PubChem (CID 153337610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).