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Chemical ID: 5616386
Chemical ID:
5616386
Name [?]:
N-[4-(4-nitrophenyl)-3H-thiazol-2-ylidene]pentanamide
SMILES [?]:
CCCCC(=O)N=c1[nH]c(cs1)c2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H15N3O3S/c1-2-3-4-13(18)16-14-15-12(9-21-14)10-5-7-11(8-6-10)17(19)20/h5-9H,2-4H2,1H3,(H,15,16,18)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,14,18,15,17,11,13,16,10,5,8,9,7,19,6,20,21,12/E:(5,6)(7,8)(19,20)/CRV:17.5/rA:21nCCCCCONCNCCSCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s5;w7;s8;s9;d10;s8s11;s10;s13;d14;s15;d16;d13s17;s16;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15N3O3S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.96727 |
Area: | 517.922 |
Solvation: | -6.98077 |
Coulombic: | -39.7879 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 305.353 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.92 |
LogP (Chemaxon): | 3.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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