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Chemical ID: 7143954
Chemical ID:
7143954
Name [?]:
2-(3,4-dimethylphenyl)amino-5-[(1-methylindol-2-yl)methylene]thiazol-4-one
SMILES [?]:
Cc1ccc(cc1C)NC2=NC(=O)C(=Cc3cc4ccccc4n3C)S2
InChi [?]:
InChI=1/C21H19N3OS/c1-13-8-9-16(10-14(13)2)22-21-23-20(25)19(26-21)12-17-11-15-6-4-5-7-18(15)24(17)3/h4-12H,1-3H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,8,25,20,21,19,22,3,4,6,17,15,2,7,18,5,16,23,14,12,10,9,11,24,13,26/rA:26nCCCCCCCCNCNCOCCCCCCCCCCNCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d12;s12;w14;s15;d16;s17;s18;d19;s20;d21;d18s22;s16s23;s24;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19N3OS |
All Atoms: | 45 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3317 |
Area: | 562.113 |
Solvation: | -2.72111 |
Coulombic: | -34.8885 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 361.461 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.7 |
LogP (Chemaxon): | 5.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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