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Chemical ID: 7135004
Chemical ID:
7135004
Name [?]:
2-(4-chlorophenyl)amino-5-[(3,4-dimethoxyphenyl)methylene]thiazol-4-one
SMILES [?]:
COc1ccc(cc1OC)C=C2C(=O)N=C(S2)Nc3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H15ClN2O3S/c1-23-14-8-3-11(9-15(14)24-2)10-16-17(22)21-18(25-16)20-13-6-4-12(19)5-7-13/h3-10H,1-2H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,10,5,21,23,20,24,4,7,11,6,22,19,3,8,12,13,16,25,18,15,14,2,9,17/E:(4,5)(6,7)/rA:25nCOCCCCCCOCCCCONCSNCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;d13;s13;d15;s12s16;s16;s18;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15ClN2O3S |
All Atoms: | 40 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.0571 |
Area: | 578.618 |
Solvation: | -5.40835 |
Coulombic: | -43.5219 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 374.842 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.54 |
LogP (Chemaxon): | 4.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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