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Chemical ID: 6875088

COc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccc(cc4)Br

Chemical ID:

6875088

Name [?]:

N-(4-bromophenyl)-2-[7-(4-methoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-acetamide

SMILES [?]:

COc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccc(cc4)Br

InChi [?]:

InChI=1/C21H16BrN3O3S/c1-28-16-8-2-13(3-9-16)17-11-29-20-19(17)21(27)25(12-23-20)10-18(26)24-15-6-4-14(22)5-7-15/h2-9,11-12H,10H2,1H3,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,5,7,25,27,24,28,4,8,19,10,17,6,26,23,3,9,20,13,12,14,29,18,22,16,21,15,2,11/E:(2,3)(4,5)(6,7)(8,9)/rA:29nCOCCCCCCCCSCCCONCNCCONCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₆BrN₃O₃S
All Atoms:	45
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4272
Area:	620.976
Solvation:	-5.09722
Coulombic:	-49.7348

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	470.34
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.5
LogP (Chemaxon):	4.27

Name Annotations

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

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