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Chemical ID: 6877374

CC(C)Oc1ccc(cc1OC)C=CC(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6877374

Name [?]:

3-(4-isopropoxy-3-methoxy-phenyl)-N-[4-(4-nitrophenyl)thiazol-2-yl]-prop-2-enamide

SMILES [?]:

CC(C)Oc1ccc(cc1OC)C=CC(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H21N3O5S/c1-14(2)30-19-10-4-15(12-20(19)29-3)5-11-21(26)24-22-23-18(13-31-22)16-6-8-17(9-7-16)25(27)28/h4-14H,1-3H3,(H,23,24,26)

InChi Info:

AuxInfo=1/1/N:1,3,12,7,13,24,28,25,27,6,14,9,21,2,8,23,26,20,5,10,15,18,19,17,29,16,30,31,11,4,22/E:(1,2)(6,7)(8,9)(27,28)/CRV:25.5/rA:31nCCCOCCCCCCOCCCCONCNCCSCCCCCCN+OO-/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;w13;s14;d15;s15;s17;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁N₃O₅S
All Atoms:	52
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	5.07434
Area:	670.469
Solvation:	-11.6874
Coulombic:	-52.8407

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	439.485
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.31
LogP (Chemaxon):	5.24

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