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Chemical ID: 4534642

CCN1c2cc(ccc2SC1=C3C(=O)N(C(=Nc4cccc(c4)C)S3)C5CCCCC5)OC

Chemical ID:

4534642

Name [?]:

3-cyclohexyl-5-(3-ethyl-5-methoxy-benzothiazol-2-ylidene)-2-(m-tolylimino)thiazolidin-4-one

SMILES [?]:

CCN1c2cc(ccc2SC1=C3C(=O)N(C(=Nc4cccc(c4)C)S3)C5CCCCC5)OC

InChi [?]:

InChI=1/C26H29N3O2S2/c1-4-28-21-16-20(31-3)13-14-22(21)32-25(28)23-24(30)29(19-11-6-5-7-12-19)26(33-23)27-18-10-8-9-17(2)15-18/h8-10,13-16,19H,4-7,11-12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,24,33,2,29,28,30,20,21,19,27,31,7,8,23,5,22,18,26,6,4,9,12,13,11,16,17,3,15,14,32,10,25/E:(6,7)(11,12)/rA:33nCCNCCCCCCSCCCONCNCCCCCCCSCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s22;s12s16;s15;s26;s27;s28;s29;s26s30;s6;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉N₃O₂S₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1658
Area:	640.357
Solvation:	-2.84308
Coulombic:	-40.1967

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	4
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	479.659
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	6.29
LogP (Chemaxon):	7.56

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