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Chemical ID: 4858401
Chemical ID:
4858401
Name [?]:
2-(2,3-dichlorophenyl)amino-5-[(2,3-dimethoxyphenyl)methylene]thiazol-4-one
SMILES [?]:
COc1cccc(c1OC)C=C2C(=O)N=C(S2)Nc3cccc(c3Cl)Cl
InChi [?]:
InChI=1/C18H14Cl2N2O3S/c1-24-13-8-3-5-10(16(13)25-2)9-14-17(23)22-18(26-14)21-12-7-4-6-11(19)15(12)20/h3-9H,1-2H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,10,5,21,6,22,20,4,11,7,23,19,3,12,24,8,13,16,26,25,18,15,14,2,9,17/rA:26nCOCCCCCCOCCCCONCSNCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;w11;s12;d13;s13;d15;s12s16;s16;s18;s19;d20;s21;d22;d19s23;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14Cl2N2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.562 |
Area: | 591.886 |
Solvation: | -4.23512 |
Coulombic: | -45.6732 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 409.287 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.16 |
LogP (Chemaxon): | 4.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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