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Chemical ID: 5818004
Chemical ID:
5818004
Name [?]:
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-phenyl]methylene]-3-isopropyl-2-phenylimino-thiazolidin-4-one
SMILES [?]:
CCOc1cc(ccc1OCc2ccccc2Cl)C=C3C(=O)N(C(=Nc4ccccc4)S3)C(C)C
InChi [?]:
InChI=1/C28H27ClN2O3S/c1-4-33-25-16-20(14-15-24(25)34-18-21-10-8-9-13-23(21)29)17-26-27(32)31(19(2)3)28(35-26)30-22-11-6-5-7-12-22/h5-17,19H,4,18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,34,35,2,29,28,30,14,15,13,27,31,16,7,8,5,19,11,33,6,12,26,17,9,4,20,21,24,18,25,23,22,3,10,32/E:(2,3)(6,7)(11,12)/rA:35nCCOCCCCCCOCCCCCCCClCCCONCNCCCCCCSCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s6;w19;s20;d21;s21;s23;w24;s25;s26;d27;s28;d29;d26s30;s20s24;s23;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H27ClN2O3S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5015 |
Area: | 728.448 |
Solvation: | -4.70973 |
Coulombic: | -42.929 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 507.044 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.43 |
LogP (Chemaxon): | 7.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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