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Chemical ID: 4541082
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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