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Chemical ID: 4605237
Chemical ID:
4605237
Name [?]:
3-allyl-2-allylimino-5-[(4-nitrophenyl)methylene]thiazolidin-4-one
SMILES [?]:
C=CCN=C1N(C(=O)C(=Cc2ccc(cc2)[N+](=O)[O-])S1)CC=C
InChi [?]:
InChI=1/C16H15N3O3S/c1-3-9-17-16-18(10-4-2)15(20)14(23-16)11-12-5-7-13(8-6-12)19(21)22/h3-8,11H,1-2,9-10H2
InChi Info:
AuxInfo=1/0/N:1,23,2,22,12,16,13,15,3,21,10,11,14,9,7,5,4,6,17,8,18,19,20/E:(5,6)(7,8)(21,22)/CRV:19.5/rA:23nCCCNCNCOCCCCCCCCN+OO-SCCC/rB:d1;s2;s3;w4;s5;s6;d7;s7;w9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s5s9;s6;s21;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15N3O3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.20844 |
Area: | 534.173 |
Solvation: | -7.14588 |
Coulombic: | -39.7831 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 329.375 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.44 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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