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Chemical ID: 5432138

CC(C)Oc1ccc(cc1)C(=O)Nc2ncc(s2)Cc3cccc(c3)[N+](=O)[O-]

Chemical ID:

5432138

Name [?]:

4-isopropoxy-N-[5-[(3-nitrophenyl)methyl]thiazol-2-yl]-benzamide

SMILES [?]:

CC(C)Oc1ccc(cc1)C(=O)Nc2ncc(s2)Cc3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H19N3O4S/c1-13(2)27-17-8-6-15(7-9-17)19(24)22-20-21-12-18(28-20)11-14-4-3-5-16(10-14)23(25)26/h3-10,12-13H,11H2,1-2H3,(H,21,22,24)

InChi Info:

AuxInfo=1/1/N:1,3,22,21,23,7,9,6,10,25,19,16,2,20,8,24,5,17,11,14,15,13,26,12,27,28,4,18/E:(1,2)(6,7)(8,9)(25,26)/CRV:23.5/rA:28nCCCOCCCCCCCONCNCCSCCCCCCCN+OO-/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;d14;s15;d16;s14s17;s17;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₉N₃O₄S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	6.47574
Area:	636.363
Solvation:	-9.43334
Coulombic:	-46.5326

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	397.449
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.51
LogP (Chemaxon):	4.5

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value