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Chemical ID: 4789846
Chemical ID:
4789846
Name [?]:
3-[5-[3-(2-furyl)prop-2-enylidene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid
SMILES [?]:
c1cc(cc(c1)N2C(=O)C(=CC=Cc3ccco3)SC2=S)C(=O)O
InChi [?]:
InChI=1/C17H11NO4S2/c19-15-14(8-2-6-13-7-3-9-22-13)24-17(23)18(15)12-5-1-4-11(10-12)16(20)21/h1-10H,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,12,16,2,6,13,15,11,17,4,3,5,14,10,8,22,20,7,9,23,24,18,21,19/E:(20,21)/rA:24nCCCCCCNCOCCCCCCCCOSCSCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;w10;s11;w12;s13;d14;s15;d16;s14s17;s10;s7s19;d20;s3;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11NO4S2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8107 |
Area: | 553.899 |
Solvation: | -3.03679 |
Coulombic: | -54.0478 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 357.406 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.98 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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