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Chemical ID: 4088082
Chemical ID:
4088082
Name [?]:
5-benzylidene-2-phenylimino-thiazolidin-4-one
SMILES [?]:
c1ccc(cc1)C=C2C(=O)NC(=Nc3ccccc3)S2
InChi [?]:
InChI=1/C16H12N2OS/c19-15-14(11-12-7-3-1-4-8-12)20-16(18-15)17-13-9-5-2-6-10-13/h1-11H,(H,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,17,2,6,16,18,3,5,15,19,7,4,14,8,9,12,13,11,10,20/E:(3,4)(5,6)(7,8)(9,10)/rA:20nCCCCCCCCCONCNCCCCCCS/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s8s12;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12N2OS |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.75657 |
Area: | 465.991 |
Solvation: | -1.89321 |
Coulombic: | -30.6634 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 280.345 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.09 |
LogP (Chemaxon): | 4.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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