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Chemical ID: 4631693
Chemical ID:
4631693
Name [?]:
3-(3-phenothiazin-10-ylcarbonylpropyl)-5-(p-tolylmethylene)-2-thioxo-thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1)C=C2C(=O)N(C(=S)S2)CCCC(=O)N3c4ccccc4Sc5c3cccc5
InChi [?]:
InChI=1/C27H22N2O2S3/c1-18-12-14-19(15-13-18)17-24-26(31)28(27(32)34-24)16-6-11-25(30)29-20-7-2-4-9-22(20)33-23-10-5-3-8-21(23)29/h2-5,7-10,12-15,17H,6,11,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,32,25,33,17,23,31,26,34,18,3,7,4,6,16,8,2,5,22,30,27,29,9,19,10,13,12,21,20,11,14,28,15/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15)(20,21)(22,23)/rA:34nCCCCCCCCCCONCSSCCCCONCCCCCCSCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;d10;s10;s12;d13;s9s13;s12;s16;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s28;s21s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H22N2O2S3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.928 |
Area: | 715.57 |
Solvation: | -2.9612 |
Coulombic: | -37.6419 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 502.674 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.4 |
LogP (Chemaxon): | 6.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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