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Chemical ID: 5560533
Chemical ID:
5560533
Name [?]:
2-[2-methoxy-4-[(4-oxo-2-phenylimino-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
SMILES [?]:
COc1cc(ccc1OCC#N)C=C2C(=O)NC(=Nc3ccccc3)S2
InChi [?]:
InChI=1/C19H15N3O3S/c1-24-16-11-13(7-8-15(16)25-10-9-20)12-17-18(23)22-19(26-17)21-14-5-3-2-4-6-14/h2-8,11-12H,10H2,1H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,21,25,6,7,11,10,4,13,5,20,8,3,14,15,18,12,19,17,16,2,9,26/E:(3,4)(5,6)/rA:26nCOCCCCCCOCCNCCCONCNCCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;t11;s5;w13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15N3O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.74977 |
Area: | 586.335 |
Solvation: | -5.90861 |
Coulombic: | -45.9461 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 365.407 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.15 |
LogP (Chemaxon): | 3.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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