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Chemical ID: 6164547
Chemical ID:
6164547
Name [?]:
[4-[(4-oxo-2-phenylimino-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate
SMILES [?]:
c1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)OC(=O)c4ccccc4Cl)S2
InChi [?]:
InChI=1/C23H15ClN2O3S/c24-19-9-5-4-8-18(19)22(28)29-17-12-10-15(11-13-17)14-20-21(27)26-23(30-20)25-16-6-2-1-3-7-16/h1-14H,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,25,26,3,5,24,27,15,19,16,18,13,14,4,17,23,28,12,10,21,8,29,7,9,11,22,20,30/E:(2,3)(6,7)(10,11)(12,13)/rA:30nCCCCCCNCNCOCCCCCCCCOCOCCCCCCClS/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s17;s20;d21;s21;s23;d24;s25;d26;d23s27;s28;s8s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H15ClN2O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0965 |
Area: | 646.454 |
Solvation: | -3.06489 |
Coulombic: | -50.4959 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 434.896 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.22 |
LogP (Chemaxon): | 6.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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