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Chemical ID: 4506127
Chemical ID:
4506127
Name [?]:
5-[[5-(4-nitrophenyl)-2-furyl]methylene]thiazolidine-2,4-dione
SMILES [?]:
c1cc(ccc1c2ccc(o2)C=C3C(=O)NC(=O)S3)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H8N2O5S/c17-13-12(22-14(18)15-13)7-10-5-6-11(21-10)8-1-3-9(4-2-8)16(19)20/h1-7H,(H,15,17,18)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,9,8,12,6,3,10,7,13,14,17,16,20,15,18,21,22,11,19/E:(1,2)(3,4)(19,20)/CRV:16.5/rA:22nCCCCCCCCCCOCCCONCOSN+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s10;w12;s13;d14;s14;s16;d17;s13s17;s3;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8N2O5S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.12934 |
Area: | 494.015 |
Solvation: | -9.22103 |
Coulombic: | -48.197 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 316.29 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.86 |
LogP (Chemaxon): | 2.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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