Chemical ID: 5560533

COc1cc(ccc1OCC#N)C=C2C(=O)NC(=Nc3ccccc3)S2
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

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