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Chemical ID: 6278078

COC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)C(=O)c4ccccc4)[N+](=O)[O-]

Chemical ID:

6278078

Name [?]:

methyl 2-[2-(4-benzoylbenzoyl)imino-6-nitro-benzothiazol-3-yl]acetate

SMILES [?]:

COC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)C(=O)c4ccccc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H17N3O6S/c1-33-21(28)14-26-19-12-11-18(27(31)32)13-20(19)34-24(26)25-23(30)17-9-7-16(8-10-17)22(29)15-5-3-2-4-6-15/h2-13H,14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,29,28,30,27,31,20,22,19,23,9,8,11,5,26,21,18,10,7,12,3,24,16,14,15,6,32,4,25,17,33,34,2,13/E:(3,4)(5,6)(7,8)(9,10)(31,32)/CRV:27.5/rA:34nCOCOCNCCCCCCSCNCOCCCCCCCOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;d24;s24;s26;d27;s28;d29;d26s30;s10;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₇N₃O₆S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	6.9933
Area:	683.11
Solvation:	-10.0844
Coulombic:	-63.1075

Bond Count [?]

All:	37
Single:	23
Double:	14
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	475.474
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	4.87
LogP (Chemaxon):	5.37

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