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Chemical ID: 6176219
Chemical ID:
6176219
Name [?]:
2,2-dimethyl-N-[4-(4-nitrophenyl)-3H-thiazol-2-ylidene]-propanamide
SMILES [?]:
CC(C)(C)C(=O)N=c1[nH]c(cs1)c2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H15N3O3S/c1-14(2,3)12(18)16-13-15-11(8-21-13)9-4-6-10(7-5-9)17(19)20/h4-8H,1-3H3,(H,15,16,18)
InChi Info:
AuxInfo=1/1/N:1,3,4,14,18,15,17,11,13,16,10,5,8,2,9,7,19,6,20,21,12/E:(1,2,3)(4,5)(6,7)(19,20)/CRV:17.5/rA:21nCCCCCONCNCCSCCCCCCN+OO-/rB:s1;s2;s2;s2;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: | 5.70094 |
Area: | 501.329 |
Solvation: | -6.83229 |
Coulombic: | -40.4627 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 305.353 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.27 |
LogP (Chemaxon): | 4.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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