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Chemical ID: 7183665
Chemical ID:
7183665
Name [?]:
4-[5-[(2-isopropoxyphenyl)methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
CC(C)Oc1ccccc1C=C2C(=O)NC(=Nc3ccc(cc3)C(=O)[O-])S2
InChi [?]:
InChI=1/C20H18N2O4S/c1-12(2)26-16-6-4-3-5-14(16)11-17-18(23)22-20(27-17)21-15-9-7-13(8-10-15)19(24)25/h3-12H,1-2H3,(H,24,25)(H,21,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,8,7,9,6,20,22,19,23,11,2,21,10,18,5,12,13,24,16,17,15,14,25,26,4,27/E:(1,2)(7,8)(9,10)(24,25)/rA:27nCCCOCCCCCCCCCONCNCCCCCCCOO-S/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17N2O4S- |
All Atoms: | 44 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -29.5108 |
Area: | 589.501 |
Solvation: | -44.2484 |
Coulombic: | -37.9169 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 381.426 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.02 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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