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Chemical ID: 7140689
Chemical ID:
7140689
Name [?]:
2-(4-hydroxyphenyl)imino-5-[[5-(4-nitrophenyl)-2-furyl]methylene]thiazolidin-4-one
SMILES [?]:
c1cc(ccc1c2ccc(o2)C=C3C(=O)NC(=Nc4ccc(cc4)O)S3)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H13N3O5S/c24-15-7-3-13(4-8-15)21-20-22-19(25)18(29-20)11-16-9-10-17(28-16)12-1-5-14(6-2-12)23(26)27/h1-11,24H,(H,21,22,25)
InChi Info:
AuxInfo=1/1/N:1,5,20,24,2,4,21,23,9,8,12,6,19,3,22,10,7,13,14,17,18,16,27,25,15,28,29,11,26/E:(1,2)(3,4)(5,6)(7,8)(26,27)/CRV:23.5/rA:29nCCCCCCCCCCOCCCONCNCCCCCCOSN+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s10;w12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s13s17;s3;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H13N3O5S |
All Atoms: | 42 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.27029 |
Area: | 612.124 |
Solvation: | -10.0328 |
Coulombic: | -60.9714 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 407.4 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.11 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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