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Chemical ID: 4620890
Chemical ID:
4620890
Name [?]:
None
SMILES [?]:
CC1CCc2c(sc3c2c(=O)n(c(n3)SCC=C)c4ccc(cc4)OC)C1
InChi [?]:
InChI=1/C21H22N2O2S2/c1-4-11-26-21-22-19-18(16-10-5-13(2)12-17(16)27-19)20(24)23(21)14-6-8-15(25-3)9-7-14/h4,6-9,13H,1,5,10-12H2,2-3H3
InChi Info:
AuxInfo=1/0/N:18,1,26,17,3,20,24,21,23,4,16,27,2,19,22,5,6,9,8,10,13,14,12,11,25,15,7/E:(6,7)(8,9)/rA:27cCCCCCCSCCCONCNSCCCCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s12;s8d13;s13;s15;s16;d17;s12;s19;d20;s21;d22;d19s23;s22;s25;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O2S2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1442 |
Area: | 599.145 |
Solvation: | -2.8344 |
Coulombic: | -33.5548 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 398.544 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.65 |
LogP (Chemaxon): | 5.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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