Chemical ID: 6464785

CCN1C(=O)C(=Cc2ccc(cc2)C(=O)O)SC1=Nc3ccccc3
Chemical ID:
6464785
Name [?]:
4-[(3-ethyl-4-oxo-2-phenylimino-thiazolidin-5-ylidene)methyl]benzoic acid
SMILES [?]:
CCN1C(=O)C(=Cc2ccc(cc2)C(=O)O)SC1=Nc3ccccc3
InChi [?]:
InChI=1/C19H16N2O3S/c1-2-21-17(22)16(12-13-8-10-14(11-9-13)18(23)24)25-19(21)20-15-6-4-3-5-7-15/h3-12H,2H2,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,23,22,24,21,25,9,13,10,12,7,8,11,20,6,4,14,18,19,3,5,15,16,17/E:(4,5)(6,7)(8,9)(10,11)(23,24)/rA:25nCCNCOCCCCCCCCCOOSCNCCCCCC/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;s6;s3s17;w18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H16N2O3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.7281
Area:535.232
Solvation:-2.65275
Coulombic:-53.7636
Bond Count [?]
All:27
Single:17
Double:10
Rotors:4
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:352.408
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.27
LogP (Chemaxon):4.02

Name Annotations

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Descriptor Annotations

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