Chemical ID: 4541082

CN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=Nc4ccc(cc4)C(=O)OC
Chemical ID:
4541082
Name [?]:
methyl 4-[5-(benzo[1,3]dioxol-5-ylmethylene)-3-methyl-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
CN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=Nc4ccc(cc4)C(=O)OC
InChi [?]:
InChI=1/C20H16N2O5S/c1-22-18(23)17(10-12-3-8-15-16(9-12)27-11-26-15)28-20(22)21-14-6-4-13(5-7-14)19(24)25-2/h3-10H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,8,21,23,20,24,9,12,6,14,7,22,19,10,11,5,3,25,17,18,2,4,26,27,15,13,16/E:(4,5)(6,7)/rA:28nCNCOCCCCCCCCOCOSCNCCCCCCCOOC/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s11;s13;s10s14;s5;s2s16;w17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H16N2O5S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.3336
Area:587.121
Solvation:-4.34444
Coulombic:-60.3509
Bond Count [?]
All:31
Single:21
Double:10
Rotors:4
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:396.418
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:2.93
LogP (Chemaxon):3.83

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Experimental Annotations

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Descriptor Annotations

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