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Chemical ID: 6277695

COC(=O)Cn1c2ccc(cc2sc1=NC(=O)C=Cc3cccc(c3)[N+](=O)[O-])Cl

Chemical ID:

6277695

Name [?]:

methyl 2-[6-chloro-2-[3-(3-nitrophenyl)prop-2-enoylimino]benzothiazol-3-yl]acetate

SMILES [?]:

COC(=O)Cn1c2ccc(cc2sc1=NC(=O)C=Cc3cccc(c3)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C19H14ClN3O5S/c1-28-18(25)11-22-15-7-6-13(20)10-16(15)29-19(22)21-17(24)8-5-12-3-2-4-14(9-12)23(26)27/h2-10H,11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,22,21,23,19,9,8,18,25,11,5,20,10,24,7,12,16,3,14,29,15,6,26,17,4,27,28,2,13/E:(26,27)/CRV:23.5/rA:29nCOCOCNCCCCCCSCNCOCCCCCCCCN+OO-Cl/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₄ClN₃O₅S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	5.78848
Area:	581.216
Solvation:	-8.74191
Coulombic:	-54.6314

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	7
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	431.85
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	4.21
LogP (Chemaxon):	5.26

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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