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Chemical ID: 6247377

Cc1ccc2c(c1)sc(n2)NC(=O)CSc3nc4c(c(=O)n3c5ccc(cc5)F)SC(C4)C

Chemical ID:

6247377

Name [?]:

2-[[4-(4-fluorophenyl)-8-methyl-5-oxo-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl]sulfanyl]-N-(6-methylbenzothiazol-2-yl)-acetamide

SMILES [?]:

Cc1ccc2c(c1)sc(n2)NC(=O)CSc3nc4c(c(=O)n3c5ccc(cc5)F)SC(C4)C

InChi [?]:

InChI=1/C23H19FN4O2S3/c1-12-3-8-16-18(9-12)33-22(25-16)27-19(29)11-31-23-26-17-10-13(2)32-20(17)21(30)28(23)15-6-4-14(24)5-7-15/h3-9,13H,10-11H2,1-2H3,(H,25,27,29)

InChi Info:

AuxInfo=1/1/N:1,33,3,25,27,24,28,4,7,32,14,2,31,26,23,5,18,6,12,19,20,9,16,29,10,17,11,22,13,21,15,30,8/E:(4,5)(6,7)/rA:33cCCCCCCCSCNNCOCSCNCCCONCCCCCCFSCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5d9;s9;s11;d12;s12;s14;s15;d16;s17;d18;s19;d20;s16s20;s22;s23;d24;s25;d26;d23s27;s26;s19;s30;s18s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉FN₄O₂S₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	12.43
Area:	704.939
Solvation:	-5.19342
Coulombic:	-52.3837

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	498.619
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.53
LogP (Chemaxon):	5.78

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value