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Chemical ID: 6468697
Chemical ID:
6468697
Name [?]:
2-[4-[(3-methyl-4-oxo-2-phenylimino-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
SMILES [?]:
CN1C(=O)C(=Cc2ccc(cc2)OCC#N)SC1=Nc3ccccc3
InChi [?]:
InChI=1/C19H15N3O2S/c1-22-18(23)17(25-19(22)21-15-5-3-2-4-6-15)13-14-7-9-16(10-8-14)24-12-11-20/h2-10,13H,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,24,21,25,8,12,9,11,15,14,6,7,20,10,5,3,18,16,19,2,4,13,17/E:(3,4)(5,6)(7,8)(9,10)/rA:25nCNCOCCCCCCCCOCCNSCNCCCCCC/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s10;s13;s14;t15;s5;s2s17;w18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15N3O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1332 |
Area: | 554.696 |
Solvation: | -3.73424 |
Coulombic: | -36.0472 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 349.407 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.64 |
LogP (Chemaxon): | 4.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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