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Chemical ID: 6839751

Cc1ccc(c(c1)c2csc(n2)NC(=O)c3ccc(cc3[N+](=O)[O-])Cl)C

Chemical ID:

6839751

Name [?]:

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

SMILES [?]:

Cc1ccc(c(c1)c2csc(n2)NC(=O)c3ccc(cc3[N+](=O)[O-])Cl)C

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,26,3,4,18,17,7,20,9,2,5,19,16,6,8,21,14,11,25,12,13,22,15,23,24,10/E:(24,25)/CRV:22.5/rA:26nCCCCCCCCCSCNNCOCCCCCCN+OO-ClC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;s10;s8d11;s11;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;d22;s22;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₄ClN₃O₃S
All Atoms:	40
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	5.0155
Area:	580.718
Solvation:	-9.50245
Coulombic:	-35.7767

Bond Count [?]

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

Chemical Properties

Molecular Weight:	387.841
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.09
LogP (Chemaxon):	5.85

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