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Chemical ID: 6121996
Chemical ID:
6121996
Name [?]:
3-cyclohexyl-5-[(10-methylphenothiazin-3-yl)methylene]-2-phenylimino-thiazolidin-4-one
SMILES [?]:
CN1c2ccccc2Sc3c1ccc(c3)C=C4C(=O)N(C(=Nc5ccccc5)S4)C6CCCCC6
InChi [?]:
InChI=1/C29H27N3OS2/c1-31-23-14-8-9-15-25(23)34-26-18-20(16-17-24(26)31)19-27-28(33)32(22-12-6-3-7-13-22)29(35-27)30-21-10-4-2-5-11-21/h2,4-5,8-11,14-19,22H,3,6-7,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,33,25,27,32,34,5,6,24,28,31,35,4,7,13,12,15,16,14,23,30,3,11,8,10,17,18,21,22,2,20,19,9,29/E:(4,5)(6,7)(10,11)(12,13)/rA:35nCNCCCCCCSCCCCCCCCCONCNCCCCCCSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s2s10;d11;s12;d13;d10s14;s14;w16;s17;d18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s17s21;s20;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H27N3OS2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.2838 |
Area: | 667.455 |
Solvation: | -2.40257 |
Coulombic: | -34.6978 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 497.676 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 7.13 |
LogP (Chemaxon): | 8.14 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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