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Chemical ID: 4535502
Chemical ID:
4535502
Name [?]:
5-nitro-N-[4-(4-tert-butylphenyl)thiazol-2-yl]-thiophene-2-carboxamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)c2csc(n2)NC(=O)c3ccc(s3)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H17N3O3S2/c1-18(2,3)12-6-4-11(5-7-12)13-10-25-17(19-13)20-16(22)14-8-9-15(26-14)21(23)24/h4-10H,1-3H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,3,4,7,9,6,10,20,21,12,8,5,11,19,22,17,14,2,15,16,24,18,25,26,13,23/E:(1,2,3)(4,5)(6,7)(23,24)/CRV:21.5/rA:26nCCCCCCCCCCCCSCNNCOCCCCSN+OO-/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;s13;s11d14;s14;s16;d17;s17;d19;s20;d21;s19s22;s22;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N3O3S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.75566 |
Area: | 605.594 |
Solvation: | -8.38419 |
Coulombic: | -40.442 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 387.478 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.43 |
LogP (Chemaxon): | 5.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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