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Chemical ID: 6158799

CCc1c(nc(s1)NC(=O)c2ccc(cc2[N+](=O)[O-])Cl)c3ccccc3

Chemical ID:

6158799

Name [?]:

4-chloro-N-(5-ethyl-4-phenyl-thiazol-2-yl)-2-nitro-benzamide

SMILES [?]:

CCc1c(nc(s1)NC(=O)c2ccc(cc2[N+](=O)[O-])Cl)c3ccccc3

InChi [?]:

InChI=1/C18H14ClN3O3S/c1-2-15-16(11-6-4-3-5-7-11)20-18(26-15)21-17(23)13-9-8-12(19)10-14(13)22(24)25/h3-10H,2H2,1H3,(H,20,21,23)

InChi Info:

AuxInfo=1/1/N:1,2,24,23,25,22,26,13,12,15,21,14,11,16,3,4,9,6,20,5,8,17,10,18,19,7/E:(4,5)(6,7)(24,25)/CRV:22.5/rA:26nCCCCNCSNCOCCCCCCN+OO-ClCCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;d17;s17;s14;s4;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₄ClN₃O₃S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	4.41744
Area:	582.879
Solvation:	-10.1545
Coulombic:	-35.6909

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	387.841
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.32
LogP (Chemaxon):	5.38

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