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Chemical ID: 6839752

CCOc1ccccc1c2csc(n2)NC(=O)c3ccc(cc3[N+](=O)[O-])Cl

Chemical ID:

6839752

Name [?]:

4-chloro-N-[4-(2-ethoxyphenyl)thiazol-2-yl]-2-nitro-benzamide

SMILES [?]:

CCOc1ccccc1c2csc(n2)NC(=O)c3ccc(cc3[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C18H14ClN3O4S/c1-2-26-16-6-4-3-5-12(16)14-10-27-18(20-14)21-17(23)13-8-7-11(19)9-15(13)22(24)25/h3-10H,2H2,1H3,(H,20,21,23)

InChi Info:

AuxInfo=1/1/N:1,2,7,6,8,5,20,19,22,11,21,9,18,10,23,4,16,13,27,14,15,24,17,25,26,3,12/E:(24,25)/CRV:22.5/rA:27nCCOCCCCCCCCSCNNCOCCCCCCN+OO-Cl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s11;s12;s10d13;s13;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;d24;s24;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₄ClN₃O₄S
All Atoms:	41
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	3.72945
Area:	597.068
Solvation:	-11.1972
Coulombic:	-41.828

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	403.84
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.56
LogP (Chemaxon):	5.01

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