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Chemical ID: 5445465
Chemical ID:
5445465
Name [?]:
5-[(3-nitrophenyl)methylene]thiazolidine-2,4-dione
SMILES [?]:
c1cc(cc(c1)N(=O)=O)C=C2C(=O)NC(=O)S2
InChi [?]:
InChI=1/C10H6N2O4S/c13-9-8(17-10(14)11-9)5-6-2-1-3-7(4-6)12(15)16/h1-5H,(H,11,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,6,4,10,3,5,11,12,15,14,7,13,16,8,9,17/E:(15,16)/CRV:12.5/rA:17nCCCCCCNOOCCCONCOS/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s3;w10;s11;d12;s12;s14;d15;s11s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H6N2O4S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.51388 |
Area: | 407.993 |
Solvation: | -7.68594 |
Coulombic: | -43.2118 |
Bond Count [?]
All: | 18 |
Single: | 10 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 250.232 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.33 |
LogP (Chemaxon): | 1.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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