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Chemical ID: 7494023

Cc1ccc(c(c1)Br)OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2

Chemical ID:

7494023

Name [?]:

phenethyl 4-[[2-(2-bromo-4-methyl-phenoxy)acetyl]aminothiocarbamoylamino]-4-oxo-butanoate

SMILES [?]:

Cc1ccc(c(c1)Br)OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2

InChi [?]:

InChI=1/C22H24BrN3O5S/c1-15-7-8-18(17(23)13-15)31-14-20(28)25-26-22(32)24-19(27)9-10-21(29)30-12-11-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,25,28)(H2,24,26,27,32)

InChi Info:

AuxInfo=1/1/N:1,30,29,31,28,32,3,4,20,21,26,25,7,10,2,27,6,5,18,11,22,15,8,17,13,14,19,12,23,24,9,16/E:(3,4)(5,6)/rA:32nCCCCCCCBrOCCONNCSNCOCCCOOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s11;s13;s14;d15;s15;s17;d18;s18;s20;s21;d22;s22;s24;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄BrN₃O₅S
All Atoms:	56
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8445
Area:	766.34
Solvation:	-7.31397
Coulombic:	-71.867

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	15
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	522.413
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	3.91
LogP (Chemaxon):	3.66

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value