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Chemical ID: 4335655
Chemical ID:
4335655
Name [?]:
5-(benzo[1,3]dioxol-5-ylmethylene)-2-(3-chloro-4-methyl-phenyl)amino-thiazol-4-one
SMILES [?]:
Cc1ccc(cc1Cl)NC2=NC(=O)C(=Cc3ccc4c(c3)OCO4)S2
InChi [?]:
InChI=1/C18H13ClN2O3S/c1-10-2-4-12(8-13(10)19)20-18-21-17(22)16(25-18)7-11-3-5-14-15(6-11)24-9-23-14/h2-8H,9H2,1H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,17,4,18,21,15,6,23,2,16,5,7,19,20,14,12,10,8,9,11,13,24,22,25/rA:25nCCCCCCCClNCNCOCCCCCCCCOCOS/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19s23;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13ClN2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5412 |
Area: | 554.911 |
Solvation: | -3.33161 |
Coulombic: | -46.0201 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 372.826 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.96 |
LogP (Chemaxon): | 4.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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