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Chemical ID: 5802306

c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(cc3)OCc4ccccc4Cl)S2)C5CCCCC5

Chemical ID:

5802306

Name [?]:

5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylene]-3-cyclohexyl-2-phenylimino-thiazolidin-4-one

SMILES [?]:

c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(cc3)OCc4ccccc4Cl)S2)C5CCCCC5

InChi [?]:

InChI=1/C29H27ClN2O2S/c30-26-14-8-7-9-22(26)20-34-25-17-15-21(16-18-25)19-27-28(33)32(24-12-5-2-6-13-24)29(35-27)31-23-10-3-1-4-11-23/h1,3-4,7-11,14-19,24H,2,5-6,12-13,20H2

InChi Info:

AuxInfo=1/0/N:1,33,2,6,32,34,24,25,23,3,5,31,35,26,15,19,16,18,13,21,14,22,4,30,17,27,12,10,8,28,7,9,11,20,29/E:(3,4)(5,6)(10,11)(12,13)(15,16)(17,18)/rA:35nCCCCCCNCNCOCCCCCCCCOCCCCCCCClSCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;s22;d23;s24;d25;d22s26;s27;s8s12;s9;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₇ClN₂O₂S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	14.729
Area:	700.346
Solvation:	-2.77961
Coulombic:	-37.1105

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	6
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	503.056
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	7.31
LogP (Chemaxon):	8.23

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