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Chemical ID: 6467730
Chemical ID:
6467730
Name [?]:
5-(5-benzylidene-3-methyl-4-oxo-thiazolidin-2-ylidene)amino-2-chloro-benzoic acid
SMILES [?]:
CN1C(=O)C(=Cc2ccccc2)SC1=Nc3ccc(c(c3)C(=O)O)Cl
InChi [?]:
InChI=1/C18H13ClN2O3S/c1-21-16(22)15(9-11-5-3-2-4-6-11)25-18(21)20-12-7-8-14(19)13(10-12)17(23)24/h2-10H,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,10,9,11,8,12,17,18,6,21,7,16,20,19,5,3,22,14,25,15,2,4,23,24,13/E:(3,4)(5,6)(23,24)/rA:25nCNCOCCCCCCCCSCNCCCCCCCOOCl/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s5;s2s13;w14;s15;s16;d17;s18;d19;d16s20;s20;d22;s22;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13ClN2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4768 |
Area: | 544.587 |
Solvation: | -3.13786 |
Coulombic: | -52.2216 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 372.826 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.47 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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