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Chemical ID: 5818068
Chemical ID:
5818068
Name [?]:
4-[5-[(4-methoxycarbonylphenyl)methylene]-3-methyl-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
CN1C(=O)C(=Cc2ccc(cc2)C(=O)OC)SC1=Nc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C20H16N2O5S/c1-22-17(23)16(11-12-3-5-14(6-4-12)19(26)27-2)28-20(22)21-15-9-7-13(8-10-15)18(24)25/h3-11H,1-2H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,16,8,12,9,11,22,24,21,25,6,7,23,10,20,5,3,26,13,18,19,2,4,27,28,14,15,17/E:(3,4)(5,6)(7,8)(9,10)(24,25)/rA:28nCNCOCCCCCCCCCOOCSCNCCCCCCCOO/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s5;s2s17;w18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16N2O5S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2222 |
Area: | 599.769 |
Solvation: | -3.77204 |
Coulombic: | -72.0492 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 396.418 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.79 |
LogP (Chemaxon): | 3.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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