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Chemical ID: 6883289

Cc1c(c2c(s1)ncn(c2=O)CC(=O)Nc3cccc(c3Cl)Cl)c4ccccc4

Chemical ID:

6883289

Name [?]:

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

SMILES [?]:

Cc1c(c2c(s1)ncn(c2=O)CC(=O)Nc3cccc(c3Cl)Cl)c4ccccc4

InChi [?]:

InChI=1/C21H15Cl2N3O2S/c1-12-17(13-6-3-2-4-7-13)18-20(29-12)24-11-26(21(18)28)10-16(27)25-15-9-5-8-14(22)19(15)23/h2-9,11H,10H2,1H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,27,26,28,18,25,29,19,17,12,8,2,24,20,16,13,3,4,21,5,10,23,22,7,15,9,14,11,6/E:(3,4)(6,7)/rA:29nCCCCCSNCNCOCCONCCCCCCClClCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s21;s20;s3;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₅Cl₂N₃O₂S
All Atoms:	44
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3062
Area:	629.938
Solvation:	-3.44226
Coulombic:	-44.6749

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	444.334
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.88
LogP (Chemaxon):	4.11

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