Chemical ID: 6456550

CCOC(=O)c1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(c(c3)OC)OCC=C)S2
Chemical ID:
6456550
Name [?]:
ethyl 4-[5-[(4-allyloxy-3-methoxy-phenyl)methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(c(c3)OC)OCC=C)S2
InChi [?]:
InChI=1/C23H22N2O5S/c1-4-12-30-18-11-6-15(13-19(18)28-3)14-20-21(26)25-23(31-20)24-17-9-7-16(8-10-17)22(27)29-5-2/h4,6-11,13-14H,1,5,12H2,2-3H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:30,1,26,29,2,20,7,11,8,10,21,28,24,18,19,6,9,22,23,17,15,4,13,12,14,16,5,25,3,27,31/E:(7,8)(9,10)/rA:31nCCOCOCCCCCCNCNCOCCCCCCCCOCOCCCS/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;s28;d29;s13s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H22N2O5S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:11.2459
Area:697.719
Solvation:-6.19708
Coulombic:-63.9741
Bond Count [?]
All:33
Single:22
Double:11
Rotors:9
Chiral:2
Rigid Segments:8
Chemical Properties
Molecular Weight:438.497
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:3.63
LogP (Chemaxon):4.48

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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