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Chemical ID: 5837301
Chemical ID:
5837301
Name [?]:
4-[3-ethyl-5-[(3-nitrophenyl)methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
CCN1C(=O)C(=Cc2cccc(c2)[N+](=O)[O-])SC1=Nc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C19H15N3O5S/c1-2-21-17(23)16(11-12-4-3-5-15(10-12)22(26)27)28-19(21)20-14-8-6-13(7-9-14)18(24)25/h3-11H,2H2,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,10,9,11,22,24,21,25,13,7,8,23,20,12,6,4,26,18,19,3,14,5,27,28,15,16,17/E:(6,7)(8,9)(24,25)(26,27)/CRV:22.5/rA:28nCCNCOCCCCCCCCN+OO-SCNCCCCCCCOO/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s12;d14;s14;s6;s3s17;w18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15N3O5S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.66639 |
Area: | 584.584 |
Solvation: | -7.9482 |
Coulombic: | -64.3687 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 397.406 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.04 |
LogP (Chemaxon): | 4.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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