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Chemical ID: 6247226

Cc1cc(cc(c1)n2c(=O)c3c(nc2SCC(=O)Nc4nccs4)CC(S3)C)C

Chemical ID:

6247226

Name [?]:

2-[[3-(3,5-dimethylphenyl)-8-methyl-2-oxo-9-thia-3,5-diazabicyclo[4.3.0]nona-4,10-dien-4-yl]sulfanyl]-N-thiazol-2-yl-acetamide

SMILES [?]:

Cc1cc(cc(c1)n2c(=O)c3c(nc2SCC(=O)Nc4nccs4)CC(S3)C)C

InChi [?]:

InChI=1/C20H20N4O2S3/c1-11-6-12(2)8-14(7-11)24-18(26)17-15(9-13(3)29-17)22-20(24)28-10-16(25)23-19-21-4-5-27-19/h4-8,13H,9-10H2,1-3H3,(H,21,23,25)

InChi Info:

AuxInfo=1/1/N:1,29,28,22,23,3,7,5,25,16,2,4,26,6,12,17,11,9,20,14,21,13,19,8,18,10,24,15,27/E:(1,2)(7,8)(11,12)/rA:29cCCCCCCCNCOCCNCSCCONCNCCSCCSCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;d11;s12;s8d13;s14;s15;s16;d17;s17;s19;d20;s21;d22;s20s23;s12;s25;s11s26;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀N₄O₂S₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	11.8055
Area:	659.276
Solvation:	-4.67642
Coulombic:	-47.2663

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	444.597
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.47
LogP (Chemaxon):	4.33

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value