(Z)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-[(4-methoxyphenyl)methylimino]but-1-en-2-ylsulfanyl]but-2-enamide

C22H21ClF3N3O2S — CID 146536317

IUPAC(Z)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-[(4-methoxyphenyl)methylimino]but-1-en-2-ylsulfanyl]but-2-enamide
SMILESC=C(S/C(=C\C)C(=O)Nc1cc(C(F)(F)F)c(Cl)cn1)/C(C)=N/Cc1ccc(OC)cc1
InChIInChI=1S/C22H21ClF3N3O2S/c1-5-19(21(30)29-20-10-17(22(24,25)26)18(23)12-28-20)32-14(3)13(2)27-11-15-6-8-16(31-4)9-7-15/h5-10,12H,3,11H2,1-2,4H3,(H,28,29,30)/b19-5-,27-13+
InChIKeyGXIKYLBTJJLMBA-VDOPHNGXSA-N
MW483.94 g/mol
LogP6.51
Rot. Bonds8

About (Z)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-[(4-methoxyphenyl)methylimino]but-1-en-2-ylsulfanyl]but-2-enamide

(Z)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-[(4-methoxyphenyl)methylimino]but-1-en-2-ylsulfanyl]but-2-enamide (PubChem CID 146536317) has the molecular formula C22H21ClF3N3O2S and a molecular weight of 483.94 g/mol. Its IUPAC name is (Z)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-[(4-methoxyphenyl)methylimino]but-1-en-2-ylsulfanyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-[(4-methoxyphenyl)methylimino]but-1-en-2-ylsulfanyl]but-2-enamide
PubChem CID146536317
Molecular FormulaC22H21ClF3N3O2S
Molecular Weight483.94 g/mol
Exact Mass483.10
IUPAC Name(Z)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-[(4-methoxyphenyl)methylimino]but-1-en-2-ylsulfanyl]but-2-enamide
SMILESC=C(S/C(=C\C)C(=O)Nc1cc(C(F)(F)F)c(Cl)cn1)/C(C)=N/Cc1ccc(OC)cc1
InChIInChI=1S/C22H21ClF3N3O2S/c1-5-19(21(30)29-20-10-17(22(24,25)26)18(23)12-28-20)32-14(3)13(2)27-11-15-6-8-16(31-4)9-7-15/h5-10,12H,3,11H2,1-2,4H3,(H,28,29,30)/b19-5-,27-13+
InChIKeyGXIKYLBTJJLMBA-VDOPHNGXSA-N
XLogP6.51
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.94
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
CID 920769
N'-(5-chloro-2-pyridinyl)-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 44996135
(E)-3-(4-methoxyphenyl)-N-(2-pyridyl)prop-2-enamide
CID 668241
N-(5-chloropyridin-2-yl)-4-propoxybenzamide
CID 1794134
N-(5-Chloro-pyridin-2-yl)-3-[(4-methoxy-benzoyl)-hydrazono]-butyramide
CID 9632482
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6064785
(E)-3-[4-(3-methylbut-2-enoxy)phenyl]-N-(2-pyridyl)prop-2-enamide
CID 44591455
(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-N-(2-pyridyl)prop-2-enamide
CID 44591456
7-Chloro-5-(4-methoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one
CID 127038520
7-Chloro-5-(2-methoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one
CID 127042798
7-Chloro-5-(2-ethoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one
CID 127038221
(2E)-N-(5-chloropyridin-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 766786

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-[(4-methoxyphenyl)methylimino]but-1-en-2-ylsulfanyl]but-2-enamide?
The IUPAC name of (Z)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-[(4-methoxyphenyl)methylimino]but-1-en-2-ylsulfanyl]but-2-enamide (CID 146536317) is (Z)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-[(4-methoxyphenyl)methylimino]but-1-en-2-ylsulfanyl]but-2-enamide.
What is the SMILES notation for (Z)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-[(4-methoxyphenyl)methylimino]but-1-en-2-ylsulfanyl]but-2-enamide?
The canonical SMILES for (Z)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-[(4-methoxyphenyl)methylimino]but-1-en-2-ylsulfanyl]but-2-enamide is C=C(S/C(=C\C)C(=O)Nc1cc(C(F)(F)F)c(Cl)cn1)/C(C)=N/Cc1ccc(OC)cc1.
What is the InChIKey of (Z)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-[(4-methoxyphenyl)methylimino]but-1-en-2-ylsulfanyl]but-2-enamide?
The InChIKey is GXIKYLBTJJLMBA-VDOPHNGXSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2S/c1-5-19(21(30)29-20-10-17(22(24,25)26)18(23)12-28-20)32-14(3)13(2)27-11-15-6-8-16(31-4)9-7-15/h5-10,12H,3,11H2,1-2,4H3,(H,28,29,30)/b19-5-,27-13+.
What are the key properties of (Z)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-[(4-methoxyphenyl)methylimino]but-1-en-2-ylsulfanyl]but-2-enamide?
(Z)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-[(4-methoxyphenyl)methylimino]but-1-en-2-ylsulfanyl]but-2-enamide has a molecular weight of 483.94 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-[(4-methoxyphenyl)methylimino]but-1-en-2-ylsulfanyl]but-2-enamide is sourced from PubChem (CID 146536317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).