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Chemical ID: 6273948

COC(=O)c1ccc2c(c1)sc(=NC(=O)C=Cc3cccc(c3)[N+](=O)[O-])n2CC=C

Chemical ID:

6273948

Name [?]:

methyl 3-allyl-2-[3-(3-nitrophenyl)prop-2-enoylimino]benzothiazole-6-carboxylate

SMILES [?]:

COC(=O)c1ccc2c(c1)sc(=NC(=O)C=Cc3cccc(c3)[N+](=O)[O-])n2CC=C

InChi [?]:

InChI=1/C21H17N3O5S/c1-3-11-23-17-9-8-15(20(26)29-2)13-18(17)30-21(23)22-19(25)10-7-14-5-4-6-16(12-14)24(27)28/h3-10,12-13H,1,11H2,2H3

InChi Info:

AuxInfo=1/0/N:30,1,29,20,19,21,17,6,7,16,28,23,10,18,5,22,8,9,14,3,12,13,27,24,15,4,25,26,2,11/E:(27,28)/CRV:24.5/rA:30nCOCOCCCCCCSCNCOCCCCCCCCN+OO-NCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s22;d24;s24;s8s12;s27;s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₇N₃O₅S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	7.94908
Area:	642.331
Solvation:	-8.10919
Coulombic:	-57.608

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	8
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	423.443
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	4.44
LogP (Chemaxon):	5.45

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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