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Chemical ID: 4813906
Chemical ID:
4813906
Name [?]:
3-allyl-2-allylimino-5-[(4-dimethylaminophenyl)methylene]thiazolidin-4-one
SMILES [?]:
CN(C)c1ccc(cc1)C=C2C(=O)N(C(=NCC=C)S2)CC=C
InChi [?]:
InChI=1/C18H21N3OS/c1-5-11-19-18-21(12-6-2)17(22)16(23-18)13-14-7-9-15(10-8-14)20(3)4/h5-10,13H,1-2,11-12H2,3-4H3
InChi Info:
AuxInfo=1/0/N:19,23,1,3,18,22,6,8,5,9,17,21,10,7,4,11,12,15,16,2,14,13,20/E:(3,4)(7,8)(9,10)/rA:23nCNCCCCCCCCCCONCNCCCSCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;w15;s16;s17;d18;s11s15;s14;s21;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21N3OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9631 |
Area: | 544.126 |
Solvation: | -2.64003 |
Coulombic: | -33.8616 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 327.445 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.88 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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