Chemical ID: 4535502

CC(C)(C)c1ccc(cc1)c2csc(n2)NC(=O)c3ccc(s3)[N+](=O)[O-]
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

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Descriptor Annotations

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