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Chemical ID: 5424718

COc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(cc3)Cl)S2)C45CC6CC(C4)CC(C6)C5

Chemical ID:

5424718

Name [?]:

3-(1-adamantyl)-5-[(4-chlorophenyl)methylene]-2-(4-methoxyphenyl)imino-thiazolidin-4-one

SMILES [?]:

COc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(cc3)Cl)S2)C45CC6CC(C4)CC(C6)C5

InChi [?]:

InChI=1/C27H27ClN2O2S/c1-32-23-8-6-22(7-9-23)29-26-30(27-14-18-10-19(15-27)12-20(11-18)16-27)25(31)24(33-26)13-17-2-4-21(28)5-3-17/h2-9,13,18-20H,10-12,14-16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,17,21,18,20,5,7,4,8,27,30,32,15,29,25,33,16,28,26,31,19,6,3,14,12,10,24,22,9,11,13,2,23/E:(2,3)(4,5)(6,7)(8,9)(10,11,12)(14,15,16)(18,19,20)/rA:33nCOCCCCCCNCNCOCCCCCCCCClSCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;s10s14;s11;s24;s25;s26;s27;s24s28;s28;s30;s26s31;s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇ClN₂O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7845
Area:	628.989
Solvation:	-2.94019
Coulombic:	-34.4606

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	4
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	479.034
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	6.65
LogP (Chemaxon):	6.58

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value