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Chemical ID: 3968957

CCOC(=O)Nc1ccc(cc1)SCC2COC(O2)(Cn3ccnc3)c4ccc(cc4Cl)Cl

Chemical ID:

3968957

Name [?]:

ethyl [4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]aminoformate

SMILES [?]:

CCOC(=O)Nc1ccc(cc1)SCC2COC(O2)(Cn3ccnc3)c4ccc(cc4Cl)Cl

InChi [?]:

InChI=1/C23H23Cl2N3O4S/c1-2-30-22(29)27-17-4-6-19(7-5-17)33-13-18-12-31-23(32-18,14-28-10-9-26-15-28)20-8-3-16(24)11-21(20)25/h3-11,15,18H,2,12-14H2,1H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,2,28,8,12,9,11,27,23,22,30,16,14,20,25,29,7,15,10,26,31,4,18,33,32,24,6,21,5,3,17,19,13/E:(4,5)(6,7)/rA:33cCCOCONCCCCCCSCCCOCOCNCCNCCCCCCCClCl/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s10;s13;s14;s15;s16;s17;s15s18;s18;s20;s21;d22;s23;s21d24;s18;s26;d27;s28;d29;d26s30;s31;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₃Cl₂N₃O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	2

ZAP Information [?]

Total:	12.9687
Area:	716.404
Solvation:	-4.94142
Coulombic:	-64.2038

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	508.418
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.93
LogP (Chemaxon):	5.86

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