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Chemical ID: 7493917

Cc1cc(cc(c1Cl)C)OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2

Chemical ID:

7493917

Name [?]:

phenethyl 4-[[2-(4-chloro-3,5-dimethyl-phenoxy)acetyl]aminothiocarbamoylamino]-4-oxo-butanoate

SMILES [?]:

Cc1cc(cc(c1Cl)C)OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2

InChi [?]:

InChI=1/C23H26ClN3O5S/c1-15-12-18(13-16(2)22(15)24)32-14-20(29)26-27-23(33)25-19(28)8-9-21(30)31-11-10-17-6-4-3-5-7-17/h3-7,12-13H,8-11,14H2,1-2H3,(H,26,29)(H2,25,27,28,33)

InChi Info:

AuxInfo=1/1/N:1,9,31,30,32,29,33,21,22,27,26,3,5,11,2,6,28,4,19,12,23,7,16,8,18,14,15,20,13,24,25,10,17/E:(1,2)(4,5)(6,7)(12,13)(15,16)/rA:33nCCCCCCCClCOCCONNCSNCOCCCOOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;d12;s12;s14;s15;d16;s16;s18;d19;s19;s21;s22;d23;s23;s25;s26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆ClN₃O₅S
All Atoms:	59
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6014
Area:	786.717
Solvation:	-7.06647
Coulombic:	-72.0125

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	15
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	491.988
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	3.75
LogP (Chemaxon):	3.86

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