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

C23H22Cl2F3N5O3S — CID 129090845

IUPAC2-[[[(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
SMILESC=C/N=C(C(/Cl)=C(\C)C(=O)NCc1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1)\N1CCOCC1
InChIInChI=1S/C23H22Cl2F3N5O3S/c1-3-29-20(33-6-8-36-9-7-33)19(25)13(2)21(34)31-12-18-30-11-17(37-18)22(35)32-14-4-5-16(24)15(10-14)23(26,27)28/h3-5,10-11H,1,6-9,12H2,2H3,(H,31,34)(H,32,35)/b19-13-,29-20-
InChIKeyXWZGELLQWPAYHT-AAYCRPLTSA-N
MW576.43 g/mol
LogP5.07
Rot. Bonds7

About 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

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 (PubChem CID 129090845) has the molecular formula C23H22Cl2F3N5O3S and a molecular weight of 576.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[[(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
PubChem CID129090845
Molecular FormulaC23H22Cl2F3N5O3S
Molecular Weight576.43 g/mol
Exact Mass575.08
IUPAC Name2-[[[(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
SMILESC=C/N=C(C(/Cl)=C(\C)C(=O)NCc1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1)\N1CCOCC1
InChIInChI=1S/C23H22Cl2F3N5O3S/c1-3-29-20(33-6-8-36-9-7-33)19(25)13(2)21(34)31-12-18-30-11-17(37-18)22(35)32-14-4-5-16(24)15(10-14)23(26,27)28/h3-5,10-11H,1,6-9,12H2,2H3,(H,31,34)(H,32,35)/b19-13-,29-20-
InChIKeyXWZGELLQWPAYHT-AAYCRPLTSA-N
XLogP5.07
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.43
LogP ≤ 55.07
H-Bond Donors ≤ 52
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-(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
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]-2-morpholin-4-yl-2-oxoacetamide
CID 108509700
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]acetamide
CID 8711413
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
2-[3-(5-chloro-6-piperidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 147811546
2-ethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 89433950
[5-[4-chloro-3-(trifluoromethyl)anilino]pyrazin-2-yl]-morpholin-4-ylmethanone
CID 109276545
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-ethylthiophene-2-carboxamide
CID 4219949
2-[3-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 148690297
[6-[4-chloro-3-(trifluoromethyl)anilino]-3-pyridinyl]-morpholin-4-ylmethanone
CID 109153498
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25337539

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/N=C(C(/Cl)=C(\C)C(=O)NCc1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1)\N1CCOCC1.
What is the InChIKey of 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?
The InChIKey is XWZGELLQWPAYHT-AAYCRPLTSA-N. The full InChI is InChI=1S/C23H22Cl2F3N5O3S/c1-3-29-20(33-6-8-36-9-7-33)19(25)13(2)21(34)31-12-18-30-11-17(37-18)22(35)32-14-4-5-16(24)15(10-14)23(26,27)28/h3-5,10-11H,1,6-9,12H2,2H3,(H,31,34)(H,32,35)/b19-13-,29-20-.
What are the key properties of 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?
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 has a molecular weight of 576.43 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129090845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).