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Chemical ID: 4379174
Chemical ID:
4379174
Name [?]:
methyl 4-[[3-(3-chlorophenyl)-2,4-dioxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)C=C2C(=O)N(C(=O)S2)c3cccc(c3)Cl
InChi [?]:
InChI=1/C18H12ClNO4S/c1-24-17(22)12-7-5-11(6-8-12)9-15-16(21)20(18(23)25-15)14-4-2-3-13(19)10-14/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,21,22,20,7,9,6,10,11,24,8,5,23,19,12,13,3,16,25,15,14,4,17,2,18/E:(5,6)(7,8)/rA:25nCOCOCCCCCCCCCONCOSCCCCCCCl/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;d16;s12s16;s15;s19;d20;s21;d22;d19s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12ClNO4S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9547 |
Area: | 568.745 |
Solvation: | -3.26387 |
Coulombic: | -48.963 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 373.811 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.7 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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