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Chemical ID: 7494058

c1ccc(cc1)CCOC(=O)CCC(=O)NC(=S)NNC(=O)COc2ccccc2Cl

Chemical ID:

7494058

Name [?]:

phenethyl 4-[[2-(2-chlorophenoxy)acetyl]aminothiocarbamoylamino]-4-oxo-butanoate

SMILES [?]:

c1ccc(cc1)CCOC(=O)CCC(=O)NC(=S)NNC(=O)COc2ccccc2Cl

InChi [?]:

InChI=1/C21H22ClN3O5S/c22-16-8-4-5-9-17(16)30-14-19(27)24-25-21(31)23-18(26)10-11-20(28)29-13-12-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,24,27)(H2,23,25,26,31)

InChi Info:

AuxInfo=1/1/N:1,2,6,28,27,3,5,29,26,13,12,7,8,23,4,30,25,14,21,10,17,31,16,20,19,15,22,11,9,24,18/E:(2,3)(6,7)/rA:31nCCCCCCCCOCOCCCONCSNNCOCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;d14;s14;s16;d17;s17;s19;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂ClN₃O₅S
All Atoms:	53
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2813
Area:	746.914
Solvation:	-7.39155
Coulombic:	-72.3718

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	15
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	463.935
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	3.3
LogP (Chemaxon):	2.92

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value