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Chemical ID: 4453964
Chemical ID:
4453964
Name [?]:
methyl 4-[[2-(3-chloro-2-methyl-phenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
Cc1c(cccc1Cl)N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)OC)S2
InChi [?]:
InChI=1/C19H15ClN2O3S/c1-11-14(20)4-3-5-15(11)21-19-22-17(23)16(26-19)10-12-6-8-13(9-7-12)18(24)25-2/h3-10H,1-2H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,25,5,6,4,17,21,18,20,15,2,16,19,7,3,14,12,22,10,8,9,11,13,23,24,26/E:(6,7)(8,9)/rA:26nCCCCCCCClNCNCOCCCCCCCCCOOCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s24;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15ClN2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1373 |
Area: | 595.704 |
Solvation: | -2.75527 |
Coulombic: | -49.6529 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 386.853 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.88 |
LogP (Chemaxon): | 4.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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