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Chemical ID: 7061484

CCOC(=O)C1=C(N=c2n(c(=O)c(=CC=Cc3ccc(cc3)[N+](=O)[O-])s2)C1c4ccccc4)C

Chemical ID:

7061484

Name [?]:

ethyl 3-methyl-8-[3-(4-nitrophenyl)prop-2-enylidene]-7-oxo-5-phenyl-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3-diene-4-carboxylate

SMILES [?]:

CCOC(=O)C1=C(N=c2n(c(=O)c(=CC=Cc3ccc(cc3)[N+](=O)[O-])s2)C1c4ccccc4)C

InChi [?]:

InChI=1/C25H21N3O5S/c1-3-33-24(30)21-16(2)26-25-27(22(21)18-9-5-4-6-10-18)23(29)20(34-25)11-7-8-17-12-14-19(15-13-17)28(31)32/h4-15,22H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,34,2,31,30,32,15,16,29,33,14,18,22,19,21,7,17,28,20,13,6,27,11,4,9,8,10,23,12,5,24,25,3,26/E:(5,6)(9,10)(12,13)(14,15)(31,32)/CRV:28.5/rA:34cCCOCOCCNCNCOCCCCCCCCCCN+OO-SCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s9;s10;d11;s11;w13;s14;w15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s9s13;s6s10;s27;s28;d29;s30;d31;d28s32;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁N₃O₅S
All Atoms:	55
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	9.32355
Area:	685.165
Solvation:	-7.80558
Coulombic:	-57.8485

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	7
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	475.517
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	3.91
LogP (Chemaxon):	4.7

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value