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Chemical ID: 6274639

C=CCn1c2ccc(cc2sc1=NC(=O)C=Cc3ccccc3Cl)[N+](=O)[O-]

Chemical ID:

6274639

Name [?]:

N-(3-allyl-6-nitro-benzothiazol-2-ylidene)-3-(2-chlorophenyl)-prop-2-enamide

SMILES [?]:

C=CCn1c2ccc(cc2sc1=NC(=O)C=Cc3ccccc3Cl)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H14ClN3O3S/c1-2-11-22-16-9-8-14(23(25)26)12-17(16)27-19(22)21-18(24)10-7-13-5-3-4-6-15(13)20/h2-10,12H,1,11H2

InChi Info:

AuxInfo=1/0/N:1,2,20,21,19,22,17,7,6,16,3,9,18,8,23,5,10,14,12,24,13,4,25,15,26,27,11/E:(25,26)/CRV:23.5/rA:27nCCCNCCCCCCSCNCOCCCCCCCCClN+OO-/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;w12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s23;s8;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₄ClN₃O₃S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	6.49646
Area:	565.242
Solvation:	-7.63459
Coulombic:	-37.614

Bond Count [?]

All:	29
Single:	18
Double:	11
Rotors:	6
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	399.852
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.12
LogP (Chemaxon):	6.42

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