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Chemical ID: 4886493

Cc1ccc(cc1)N2C(=O)C3C(N(OC3C2=O)c4ccccc4)c5cccs5

Chemical ID:

4886493

Name [?]:

3-phenyl-7-(p-tolyl)-2-(2-thienyl)-4-oxa-3,7-diazabicyclo[3.3.0]octane-6,8-dione

SMILES [?]:

Cc1ccc(cc1)N2C(=O)C3C(N(OC3C2=O)c4ccccc4)c5cccs5

InChi [?]:

InChI=1/C22H18N2O3S/c1-14-9-11-15(12-10-14)23-21(25)18-19(17-8-5-13-28-17)24(27-20(18)22(23)26)16-6-3-2-4-7-16/h2-13,18-20H,1H3

InChi Info:

AuxInfo=1/0/N:1,21,20,22,26,19,23,25,3,7,4,6,27,2,5,18,24,11,12,15,9,16,8,13,10,17,14,28/E:(3,4)(6,7)(9,10)(11,12)/rA:28cCCCCCCCNCOCCNOCCOCCCCCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;s11s14;s8s15;d16;s13;s18;d19;s20;d21;d18s22;s12;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₈N₂O₃S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	4

ZAP Information [?]

Total:	8.93968
Area:	551.452
Solvation:	-4.84661
Coulombic:	-32.2211

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	390.456
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.78
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