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Chemical ID: 7140849
Chemical ID:
7140849
Name [?]:
4-[[2-(4-ethoxyphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoic acid
SMILES [?]:
CCOc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)O)S2
InChi [?]:
InChI=1/C19H16N2O4S/c1-2-25-15-9-7-14(8-10-15)20-19-21-17(22)16(26-19)11-12-3-5-13(6-4-12)18(23)24/h3-11H,2H2,1H3,(H,23,24)(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,18,22,19,21,6,8,5,9,16,17,20,7,4,15,13,23,11,10,12,14,24,25,3,26/E:(3,4)(5,6)(7,8)(9,10)(23,24)/rA:26nCCOCCCCCCNCNCOCCCCCCCCCOOS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O4S |
All Atoms: | 42 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5634 |
Area: | 581.057 |
Solvation: | -3.96304 |
Coulombic: | -63.7694 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 368.407 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.05 |
LogP (Chemaxon): | 3.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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