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Chemical ID: 7140890
Chemical ID:
7140890
Name [?]:
methyl 4-[[2-(2,3-dichlorophenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)C=C2C(=O)NC(=Nc3cccc(c3Cl)Cl)S2
InChi [?]:
InChI=1/C18H12Cl2N2O3S/c1-25-17(24)11-7-5-10(6-8-11)9-14-16(23)22-18(26-14)21-13-4-2-3-12(19)15(13)20/h2-9H,1H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,20,21,19,7,9,6,10,11,8,5,22,18,12,23,13,3,16,25,24,17,15,14,4,2,26/E:(5,6)(7,8)/rA:26nCOCOCCCCCCCCCONCNCCCCCCClClS/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;s22;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12Cl2N2O3S |
All Atoms: | 38 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0575 |
Area: | 600.211 |
Solvation: | -2.9478 |
Coulombic: | -49.9495 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 407.271 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.27 |
LogP (Chemaxon): | 4.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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