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Chemical ID: 7143422
Chemical ID:
7143422
Name [?]:
3-[2-(2,4-dimethoxyphenyl)amino-4-oxo-thiazol-5-ylidene]-1-methyl-indolin-2-one
SMILES [?]:
CN1c2ccccc2C(=C3C(=O)N=C(S3)Nc4ccc(cc4OC)OC)C1=O
InChi [?]:
InChI=1/C20H17N3O4S/c1-23-14-7-5-4-6-12(14)16(19(23)25)17-18(24)22-20(28-17)21-13-9-8-11(26-2)10-15(13)27-3/h4-10H,1-3H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,26,24,6,5,7,4,19,18,21,20,8,17,3,22,9,10,11,27,14,16,13,2,12,28,25,23,15/rA:28nCNCCCCCCCCCONCSNCCCCCCOCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s11;d13;s10s14;s14;s16;s17;d18;s19;d20;d17s21;s22;s23;s20;s25;s2s9;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17N3O4S |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1898 |
Area: | 590.214 |
Solvation: | -4.56554 |
Coulombic: | -59.6153 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 395.433 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.19 |
LogP (Chemaxon): | 2.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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