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Chemical ID: 6164548
Chemical ID:
6164548
Name [?]:
[4-[(4-oxo-2-phenylimino-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate
SMILES [?]:
Cc1cccc(c1)C(=O)Oc2ccc(cc2)C=C3C(=O)NC(=Nc4ccccc4)S3
InChi [?]:
InChI=1/C24H18N2O3S/c1-16-6-5-7-18(14-16)23(28)29-20-12-10-17(11-13-20)15-21-22(27)26-24(30-21)25-19-8-3-2-4-9-19/h2-15H,1H3,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,27,26,28,4,3,5,25,29,13,15,12,16,7,17,2,14,6,24,11,18,19,8,22,23,21,20,9,10,30/E:(3,4)(8,9)(10,11)(12,13)/rA:30nCCCCCCCCOOCCCCCCCCCONCNCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;d19;s19;s21;w22;s23;s24;d25;s26;d27;d24s28;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H18N2O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4591 |
Area: | 648.475 |
Solvation: | -2.75274 |
Coulombic: | -50.8305 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 414.477 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.03 |
LogP (Chemaxon): | 6.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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