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Chemical ID: 6275532

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

Chemical ID:

6275532

Name [?]:

ethyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-benzothiazole-6-carboxylate

SMILES [?]:

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

InChi [?]:

InChI=1/C22H17N3O5S/c1-3-12-24-18-10-9-16(21(27)30-4-2)14-19(18)31-22(24)23-20(26)11-8-15-6-5-7-17(13-15)25(28)29/h1,5-11,13-14H,4,12H2,2H3

InChi Info:

AuxInfo=1/0/N:31,1,30,2,21,20,22,18,7,8,17,29,24,11,19,6,23,9,10,15,4,13,14,28,25,16,5,26,27,3,12/E:(28,29)/CRV:25.5/rA:31nCCOCOCCCCCCSCNCOCCCCCCCCN+OO-NCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s12;w13;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s23;d25;s25;s9s13;s28;s29;t30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇N₃O₅S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	8.4851
Area:	673.843
Solvation:	-8.36098
Coulombic:	-58.3335

Bond Count [?]

All:	33
Single:	21
Double:	11
Rotors:	8
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	435.454
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	4.51
LogP (Chemaxon):	5.33

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