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Chemical ID: 4103897
Chemical ID:
4103897
Name [?]:
methyl 4-[[2-(2-chlorophenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)C=C2C(=O)NC(=Nc3ccccc3Cl)S2
InChi [?]:
InChI=1/C18H13ClN2O3S/c1-24-17(23)12-8-6-11(7-9-12)10-15-16(22)21-18(25-15)20-14-5-3-2-4-13(14)19/h2-10H,1H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,21,20,22,19,7,9,6,10,11,8,5,23,18,12,13,3,16,24,17,15,14,4,2,25/E:(6,7)(8,9)/rA:25nCOCOCCCCCCCCCONCNCCCCCCClS/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13ClN2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5069 |
Area: | 575.643 |
Solvation: | -2.88421 |
Coulombic: | -49.9364 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 372.826 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.65 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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