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Chemical ID: 5745847

Cc1c(nc(s1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3)c4ccc(cc4)OC

Chemical ID:

5745847

Name [?]:

N-[4-(4-methoxyphenyl)-5-methyl-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-yl-benzamide

SMILES [?]:

Cc1c(nc(s1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3)c4ccc(cc4)OC

InChi [?]:

InChI=1/C22H22N4O4S/c1-14-20(15-5-8-17(30-2)9-6-15)23-22(31-14)24-21(27)16-7-10-18(19(13-16)26(28)29)25-11-3-4-12-25/h5-10,13H,3-4,11-12H2,1-2H3,(H,23,24,27)

InChi Info:

AuxInfo=1/1/N:1,31,21,22,25,29,11,26,28,12,20,23,15,2,24,10,27,13,14,3,8,5,4,7,19,16,9,17,18,30,6/E:(3,4)(5,6)(8,9)(11,12)(28,29)/CRV:26.5/rA:31nCCCNCSNCOCCCCCCN+OO-NCCCCCCCCCCOC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;s19;s20;s21;s19s22;s3;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂N₄O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	5.55831
Area:	659.775
Solvation:	-10.936
Coulombic:	-50.5673

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	438.501
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.08
LogP (Chemaxon):	4.73

Name Annotations

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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