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Chemical ID: 6144200
Chemical ID:
6144200
Name [?]:
3-allyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-nitrophenyl)methylene]thiazolidin-4-one
SMILES [?]:
CCc1nnc(s1)N=C2N(C(=O)C(=Cc3ccc(cc3)[N+](=O)[O-])S2)CC=C
InChi [?]:
InChI=1/C17H15N5O3S2/c1-3-9-21-15(23)13(10-11-5-7-12(8-6-11)22(24)25)26-17(21)18-16-20-19-14(4-2)27-16/h3,5-8,10H,1,4,9H2,2H3
InChi Info:
AuxInfo=1/0/N:27,1,26,2,16,20,17,19,25,14,15,18,13,3,11,6,9,8,4,5,10,21,12,22,23,24,7/E:(5,6)(7,8)(24,25)/CRV:22.5/rA:27nCCCNNCSNCNCOCCCCCCCCN+OO-SCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s9s13;s10;s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N5O3S2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.32548 |
Area: | 590.673 |
Solvation: | -7.44133 |
Coulombic: | -42.7201 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 401.465 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.38 |
LogP (Chemaxon): | 4.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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