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Chemical ID: 5714248

Cc1c(sc2c1c(=O)n(c(n2)SCC(=O)Nc3ccc(cc3)N(=O)=O)c4ccc(cc4)Cl)C

Chemical ID:

5714248

Name [?]:

2-[[4-(4-chlorophenyl)-7,8-dimethyl-5-oxo-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)c4ccc(cc4)Cl)C

InChi [?]:

InChI=1/C22H17ClN4O4S2/c1-12-13(2)33-20-19(12)21(29)26(16-7-3-14(23)4-8-16)22(25-20)32-11-18(28)24-15-5-9-17(10-6-15)27(30)31/h3-10H,11H2,1-2H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,33,28,30,18,22,27,31,19,21,13,2,3,29,17,26,20,14,6,5,7,10,32,16,11,9,23,15,8,24,25,12,4/E:(3,4)(5,6)(7,8)(9,10)(30,31)/CRV:27.5/rA:33nCCCSCCCONCNSCCONCCCCCCNOOCCCCCCClC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s10;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;d23;d23;s9;s26;d27;s28;d29;d26s30;s29;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇ClN₄O₄S₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	9.26546
Area:	714.603
Solvation:	-8.59961
Coulombic:	-55.3423

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	500.98
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.49
LogP (Chemaxon):	5.63

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value