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Chemical ID: 5128474

Cc1c(sc2c1c(=O)n(c(n2)SCC(=O)Nc3ccc(cc3)[N+](=O)[O-])c4ccccc4)C

Chemical ID:

5128474

Name [?]:

2-[(7,8-dimethyl-5-oxo-4-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-3-yl)sulfanyl]-N-(4-nitrophenyl)-acetamide

SMILES [?]:

Cc1c(sc2c1c(=O)n(c(n2)SCC(=O)Nc3ccc(cc3)[N+](=O)[O-])c4ccccc4)C

InChi [?]:

InChI=1/C22H18N4O4S2/c1-13-14(2)32-20-19(13)21(28)25(16-6-4-3-5-7-16)22(24-20)31-12-18(27)23-15-8-10-17(11-9-15)26(29)30/h3-11H,12H2,1-2H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,32,29,28,30,27,31,18,22,19,21,13,2,3,17,26,20,14,6,5,7,10,16,11,9,23,15,8,24,25,12,4/E:(4,5)(6,7)(8,9)(10,11)(29,30)/CRV:26.5/rA:32nCCCSCCCONCNSCCONCCCCCCN+OO-CCCCCCC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s10;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s9;s26;d27;s28;d29;d26s30;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₈N₄O₄S₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	8.38741
Area:	679.031
Solvation:	-8.58836
Coulombic:	-55.3625

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	466.535
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.74
LogP (Chemaxon):	5.11

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