Chemical ID: 4647559

c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(o3)c4ccc(c(c4)C(=O)O)Cl)S2)C5CCCCC5
Chemical ID:
4647559
Name [?]:
2-chloro-5-[5-[(3-cyclohexyl-4-oxo-2-phenylimino-thiazolidin-5-ylidene)methyl]-2-furyl]-benzoic acid
SMILES [?]:
c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(o3)c4ccc(c(c4)C(=O)O)Cl)S2)C5CCCCC5
InChi [?]:
InChI=1/C27H23ClN2O4S/c28-22-13-11-17(15-21(22)26(32)33)23-14-12-20(34-23)16-24-25(31)30(19-9-5-2-6-10-19)27(35-24)29-18-7-3-1-4-8-18/h1,3-4,7-8,11-16,19H,2,5-6,9-10H2,(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,33,2,6,32,34,3,5,31,35,20,15,21,16,24,13,19,4,30,14,23,22,17,12,10,25,8,28,7,9,11,26,27,18,29/E:(3,4)(5,6)(7,8)(9,10)(32,33)/rA:35nCCCCCCNCNCOCCCCCCOCCCCCCCOOClSCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;w12;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s23;d25;s25;s22;s8s12;s9;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H23ClN2O4S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:11.6526
Area:629.177
Solvation:-4.07687
Coulombic:-59.7591
Bond Count [?]
All:39
Single:27
Double:12
Rotors:5
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:507.001
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:5.95
LogP (Chemaxon):5.94

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