Chemical ID: 5818004

CCOc1cc(ccc1OCc2ccccc2Cl)C=C3C(=O)N(C(=Nc4ccccc4)S3)C(C)C
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

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Experimental Annotations

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Descriptor Annotations

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