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Chemical ID: 4861783
Chemical ID:
4861783
Name [?]:
2-(4-chlorophenyl)amino-5-[(2,5-dimethoxyphenyl)methylene]thiazol-4-one
SMILES [?]:
COc1ccc(c(c1)C=C2C(=O)N=C(S2)Nc3ccc(cc3)Cl)OC
InChi [?]:
InChI=1/C18H15ClN2O3S/c1-23-14-7-8-15(24-2)11(9-14)10-16-17(22)21-18(25-16)20-13-5-3-12(19)4-6-13/h3-10H,1-2H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,25,19,21,18,22,4,5,8,9,7,20,17,3,6,10,11,14,23,16,13,12,2,24,15/E:(3,4)(5,6)/rA:25nCOCCCCCCCCCONCSNCCCCCCClOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;d11;s11;d13;s10s14;s14;s16;s17;d18;s19;d20;d17s21;s20;s6;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15ClN2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.80436 |
Area: | 573.334 |
Solvation: | -4.529 |
Coulombic: | -43.629 |
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: | 3.81 |
LogP (Chemaxon): | 4.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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