2-[[[(Z)-3-chloro-4-(ethenylamino)-2-methyl-4-(2-pyridin-4-ylethylimino)but-2-enoyl]amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

C26H23Cl2F3N6O2S — CID 129091173

IUPAC2-[[[(Z)-3-chloro-4-(ethenylamino)-2-methyl-4-(2-pyridin-4-ylethylimino)but-2-enoyl]amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESC=CNC(=N\CCc1ccncc1)/C(Cl)=C(\C)C(=O)NCc1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1
InChIInChI=1S/C26H23Cl2F3N6O2S/c1-3-33-23(34-11-8-16-6-9-32-10-7-16)22(28)15(2)24(38)36-14-21-35-13-20(40-21)25(39)37-17-4-5-19(27)18(12-17)26(29,30)31/h3-7,9-10,12-13H,1,8,11,14H2,2H3,(H,33,34)(H,36,38)(H,37,39)/b22-15-
InChIKeyBAZMBOCWXBQHMG-JCMHNJIXSA-N
MW611.48 g/mol
LogP5.97
Rot. Bonds10

About 2-[[[(Z)-3-chloro-4-(ethenylamino)-2-methyl-4-(2-pyridin-4-ylethylimino)but-2-enoyl]amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

2-[[[(Z)-3-chloro-4-(ethenylamino)-2-methyl-4-(2-pyridin-4-ylethylimino)but-2-enoyl]amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 129091173) has the molecular formula C26H23Cl2F3N6O2S and a molecular weight of 611.48 g/mol. Its IUPAC name is 2-[[[(Z)-3-chloro-4-(ethenylamino)-2-methyl-4-(2-pyridin-4-ylethylimino)but-2-enoyl]amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[[(Z)-3-chloro-4-(ethenylamino)-2-methyl-4-(2-pyridin-4-ylethylimino)but-2-enoyl]amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID129091173
Molecular FormulaC26H23Cl2F3N6O2S
Molecular Weight611.48 g/mol
Exact Mass610.09
IUPAC Name2-[[[(Z)-3-chloro-4-(ethenylamino)-2-methyl-4-(2-pyridin-4-ylethylimino)but-2-enoyl]amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESC=CNC(=N\CCc1ccncc1)/C(Cl)=C(\C)C(=O)NCc1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1
InChIInChI=1S/C26H23Cl2F3N6O2S/c1-3-33-23(34-11-8-16-6-9-32-10-7-16)22(28)15(2)24(38)36-14-21-35-13-20(40-21)25(39)37-17-4-5-19(27)18(12-17)26(29,30)31/h3-7,9-10,12-13H,1,8,11,14H2,2H3,(H,33,34)(H,36,38)(H,37,39)/b22-15-
InChIKeyBAZMBOCWXBQHMG-JCMHNJIXSA-N
XLogP5.97
TPSA108.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.48
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[[(Z)-3-chloro-4-ethenylimino-2-methyl-4-morpholin-4-ylbut-2-enoyl]amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 129090845
2-[[(5-chloro-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 25159347
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methyl-N'-(2-pyridin-4-ylethyl)oxamide
CID 108985659
2-[3-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 148690297
2-ethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 89433950
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-ethenylurea
CID 108909133
2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 159256980
1-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137304
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(prop-2-enylamino)pyridine-3-carboxamide
CID 109224318
2-[3-(5-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 149103732
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(diethylamino)pyridine-3-carboxamide
CID 109238984
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(2-methylpropyl)pyridine-2,4-dicarboxamide
CID 109079916

Frequently Asked Questions

What is the IUPAC name of 2-[[[(Z)-3-chloro-4-(ethenylamino)-2-methyl-4-(2-pyridin-4-ylethylimino)but-2-enoyl]amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[[(Z)-3-chloro-4-(ethenylamino)-2-methyl-4-(2-pyridin-4-ylethylimino)but-2-enoyl]amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 129091173) is 2-[[[(Z)-3-chloro-4-(ethenylamino)-2-methyl-4-(2-pyridin-4-ylethylimino)but-2-enoyl]amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[[(Z)-3-chloro-4-(ethenylamino)-2-methyl-4-(2-pyridin-4-ylethylimino)but-2-enoyl]amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[[(Z)-3-chloro-4-(ethenylamino)-2-methyl-4-(2-pyridin-4-ylethylimino)but-2-enoyl]amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is C=CNC(=N\CCc1ccncc1)/C(Cl)=C(\C)C(=O)NCc1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.
What is the InChIKey of 2-[[[(Z)-3-chloro-4-(ethenylamino)-2-methyl-4-(2-pyridin-4-ylethylimino)but-2-enoyl]amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is BAZMBOCWXBQHMG-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H23Cl2F3N6O2S/c1-3-33-23(34-11-8-16-6-9-32-10-7-16)22(28)15(2)24(38)36-14-21-35-13-20(40-21)25(39)37-17-4-5-19(27)18(12-17)26(29,30)31/h3-7,9-10,12-13H,1,8,11,14H2,2H3,(H,33,34)(H,36,38)(H,37,39)/b22-15-.
What are the key properties of 2-[[[(Z)-3-chloro-4-(ethenylamino)-2-methyl-4-(2-pyridin-4-ylethylimino)but-2-enoyl]amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
2-[[[(Z)-3-chloro-4-(ethenylamino)-2-methyl-4-(2-pyridin-4-ylethylimino)but-2-enoyl]amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 611.48 g/mol, XLogP of 5.97, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(Z)-3-chloro-4-(ethenylamino)-2-methyl-4-(2-pyridin-4-ylethylimino)but-2-enoyl]amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129091173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).