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Chemical ID: 7140846
Chemical ID:
7140846
Name [?]:
4-[[2-(2-methoxyphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoic acid
SMILES [?]:
COc1ccccc1N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)O)S2
InChi [?]:
InChI=1/C18H14N2O4S/c1-24-14-5-3-2-4-13(14)19-18-20-16(21)15(25-18)10-11-6-8-12(9-7-11)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,4,17,21,18,20,15,16,19,8,3,14,12,22,10,9,11,13,23,24,2,25/E:(6,7)(8,9)(22,23)/rA:25nCOCCCCCCNCNCOCCCCCCCCCOOS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;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: | 9.48634 |
Area: | 555.089 |
Solvation: | -4.39088 |
Coulombic: | -64.0465 |
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): | 3.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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