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Chemical ID: 6300675

Cc1ccc(cc1)c2c(sc(n2)NC(=O)c3ccc(o3)COc4ccc(cc4[N+](=O)[O-])C)C

Chemical ID:

6300675

Name [?]:

5-[(4-methyl-2-nitro-phenoxy)methyl]-N-[5-methyl-4-(p-tolyl)thiazol-2-yl]-furan-2-carboxamide

SMILES [?]:

Cc1ccc(cc1)c2c(sc(n2)NC(=O)c3ccc(o3)COc4ccc(cc4[N+](=O)[O-])C)C

InChi [?]:

InChI=1/C24H21N3O5S/c1-14-4-7-17(8-5-14)22-16(3)33-24(25-22)26-23(28)21-11-9-18(32-21)13-31-20-10-6-15(2)12-19(20)27(29)30/h4-12H,13H2,1-3H3,(H,25,26,28)

InChi Info:

AuxInfo=1/1/N:1,32,33,3,7,25,4,6,18,24,17,27,21,2,26,9,5,19,28,23,16,8,14,11,12,13,29,15,30,31,22,20,10/E:(4,5)(7,8)(29,30)/CRV:27.5/rA:33nCCCCCCCCCSCNNCOCCCCOCOCCCCCCN+OO-CC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s11;s13;d14;s14;d16;s17;d18;s16s19;s19;s21;s22;s23;d24;s25;d26;d23s27;s28;d29;s29;s26;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁N₃O₅S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	6.56289
Area:	712.86
Solvation:	-11.2586
Coulombic:	-55.1027

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	463.507
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.66
LogP (Chemaxon):	5.57

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