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Chemical ID: 6464625
Chemical ID:
6464625
Name [?]:
[2-ethoxy-4-[(2-imino-4-oxo-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=C3C(=O)NC(=N)S3
InChi [?]:
InChI=1/C19H15ClN2O4S/c1-2-25-15-9-11(10-16-17(23)22-19(21)27-16)3-8-14(15)26-18(24)12-4-6-13(20)7-5-12/h3-10H,2H2,1H3,(H2,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,7,14,18,15,17,8,5,20,6,13,16,9,4,21,22,11,25,19,26,24,23,12,3,10,27/E:(4,5)(6,7)/rA:27nCCOCCCCCCOCOCCCCCCClCCCONCNS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s6;w20;s21;d22;s22;s24;w25;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15ClN2O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3477 |
Area: | 616.757 |
Solvation: | -4.07123 |
Coulombic: | -62.5088 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 402.852 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.03 |
LogP (Chemaxon): | 3.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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