Chemical ID: 5537522

CCN1C(=O)C(=Cc2cccc3c2cccc3)SC1=Nc4cccc(c4)C(=O)O
Chemical ID:
5537522
Name [?]:
3-[3-ethyl-5-(1-naphthylmethylene)-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
CCN1C(=O)C(=Cc2cccc3c2cccc3)SC1=Nc4cccc(c4)C(=O)O
InChi [?]:
InChI=1/C23H18N2O3S/c1-2-25-21(26)20(14-16-9-5-8-15-7-3-4-12-19(15)16)29-23(25)24-18-11-6-10-17(13-18)22(27)28/h3-14H,2H2,1H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,10,23,17,11,9,24,22,14,26,7,12,8,25,21,13,6,4,27,19,20,3,5,28,29,18/E:(27,28)/rA:29nCCNCOCCCCCCCCCCCCSCNCCCCCCCOO/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s13;d14;s15;s12d16;s6;s3s18;w19;s20;s21;d22;s23;d24;d21s25;s25;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H18N2O3S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.7037
Area:588.169
Solvation:-3.00058
Coulombic:-54.0
Bond Count [?]
All:32
Single:20
Double:12
Rotors:4
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:402.467
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.54
LogP (Chemaxon):5.23

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Descriptor Annotations

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