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Chemical ID: 4999594
Chemical ID:
4999594
Name [?]:
2-chloro-5-[5-[(4-oxo-3-phenyl-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/C27H17ClN2O4S/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/h1-16H,(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;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H17ClN2O4S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.972 |
Area: | 624.232 |
Solvation: | -4.63378 |
Coulombic: | -59.106 |
Bond Count [?]
All: | 39 |
Single: | 24 |
Double: | 15 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 500.954 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.69 |
LogP (Chemaxon): | 6.71 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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