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Chemical ID: 4438332

Cc1c(nc(s1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])Cl)c3ccc(cc3)Br

Chemical ID:

4438332

Name [?]:

N-[4-(4-bromophenyl)-5-methyl-thiazol-2-yl]-4-chloro-3-nitro-benzamide

SMILES [?]:

Cc1c(nc(s1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])Cl)c3ccc(cc3)Br

InChi [?]:

InChI=1/C17H11BrClN3O3S/c1-9-15(10-2-5-12(18)6-3-10)20-17(26-9)21-16(23)11-4-7-13(19)14(8-11)22(24)25/h2-8H,1H3,(H,20,21,23)

InChi Info:

AuxInfo=1/1/N:1,21,25,11,22,24,12,15,2,20,10,23,13,14,3,8,5,26,19,4,7,16,9,17,18,6/E:(2,3)(5,6)(24,25)/CRV:22.5/rA:26nCCCNCSNCOCCCCCCN+OO-ClCCCCCCBr/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;s3;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₁BrClN₃O₃S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	6.5475
Area:	598.725
Solvation:	-8.42062
Coulombic:	-38.2341

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	452.71
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.87
LogP (Chemaxon):	5.71

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