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Chemical ID: 4870992

Cc1cccc(c1)N2CCN(CC2)C3=NC(=O)C(=Cc4ccc(c(c4)[N+](=O)[O-])O)S3

Chemical ID:

4870992

Name [?]:

5-[(4-hydroxy-3-nitro-phenyl)methylene]-2-[4-(m-tolyl)piperazin-1-yl]-thiazol-4-one

SMILES [?]:

Cc1cccc(c1)N2CCN(CC2)C3=NC(=O)C(=Cc4ccc(c(c4)[N+](=O)[O-])O)S3

InChi [?]:

InChI=1/C21H20N4O4S/c1-14-3-2-4-16(11-14)23-7-9-24(10-8-23)21-22-20(27)19(30-21)13-15-5-6-18(26)17(12-15)25(28)29/h2-6,11-13,26H,7-10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,4,3,5,21,22,9,13,10,12,7,25,19,2,20,6,24,23,18,16,14,15,8,11,26,29,17,27,28,30/E:(7,8)(9,10)(28,29)/CRV:25.5/rA:30nCCCCCCCNCCNCCCNCOCCCCCCCCN+OO-OS/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s8s12;s11;d14;s15;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;s23;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀N₄O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	5.89236
Area:	633.061
Solvation:	-9.93416
Coulombic:	-57.5598

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	4
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	424.474
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.61
LogP (Chemaxon):	4.83

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