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Chemical ID: 4360696

CCCc1c(nc(s1)NC(=O)c2ccc(cc2)[N+](=O)[O-])c3ccc(c(c3)C)C

Chemical ID:

4360696

Name [?]:

N-[4-(3,4-dimethylphenyl)-5-propyl-thiazol-2-yl]-4-nitro-benzamide

SMILES [?]:

CCCc1c(nc(s1)NC(=O)c2ccc(cc2)[N+](=O)[O-])c3ccc(c(c3)C)C

InChi [?]:

InChI=1/C21H21N3O3S/c1-4-5-18-19(16-7-6-13(2)14(3)12-16)22-21(28-18)23-20(25)15-8-10-17(11-9-15)24(26)27/h6-12H,4-5H2,1-3H3,(H,22,23,25)

InChi Info:

AuxInfo=1/1/N:1,28,27,2,3,23,22,13,17,14,16,26,24,25,12,21,15,4,5,10,7,6,9,18,11,19,20,8/E:(8,9)(10,11)(26,27)/CRV:24.5/rA:28nCCCCCNCSNCOCCCCCCN+OO-CCCCCCCC/rB:s1;s2;s3;d4;s5;d6;s4s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;d18;s18;s5;s21;d22;s23;d24;d21s25;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₃O₃S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	7.35739
Area:	633.533
Solvation:	-8.48094
Coulombic:	-39.6005

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	395.476
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.14
LogP (Chemaxon):	6.2

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

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Chemical Mix	Source	External ID	Descriptor	Value