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Chemical ID: 7140847
Chemical ID:
7140847
Name [?]:
4-[[2-(4-methoxyphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoic acid
SMILES [?]:
COc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)O)S2
InChi [?]:
InChI=1/C18H14N2O4S/c1-24-14-8-6-13(7-9-14)19-18-20-16(21)15(25-18)10-11-2-4-12(5-3-11)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,17,21,18,20,5,7,4,8,15,16,19,6,3,14,12,22,10,9,11,13,23,24,2,25/E:(2,3)(4,5)(6,7)(8,9)(22,23)/rA:25nCOCCCCCCNCNCOCCCCCCCCCOOS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N2O4S |
All Atoms: | 39 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.7857 |
Area: | 553.775 |
Solvation: | -4.05866 |
Coulombic: | -63.5011 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 354.381 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.62 |
LogP (Chemaxon): | 2.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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