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Chemical ID: 4333479
Chemical ID:
4333479
Name [?]:
2-(3-chloro-4-methyl-phenyl)amino-5-[(4-isopropylphenyl)methylene]thiazol-4-one
SMILES [?]:
Cc1ccc(cc1Cl)NC2=NC(=O)C(=Cc3ccc(cc3)C(C)C)S2
InChi [?]:
InChI=1/C20H19ClN2OS/c1-12(2)15-7-5-14(6-8-15)10-18-19(24)23-20(25-18)22-16-9-4-13(3)17(21)11-16/h4-12H,1-3H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:23,24,1,3,17,21,18,20,4,15,6,22,2,16,19,5,7,14,12,10,8,9,11,13,25/E:(1,2)(5,6)(7,8)/rA:25nCCCCCCCClNCNCOCCCCCCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;s22;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19ClN2OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6792 |
Area: | 581.982 |
Solvation: | -1.87036 |
Coulombic: | -31.5225 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 370.896 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.61 |
LogP (Chemaxon): | 6.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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