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Chemical ID: 6883328

Cc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccc(cc4)Oc5ccccc5

Chemical ID:

6883328

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccc(cc4)Oc5ccccc5

InChi [?]:

InChI=1/C27H21N3O3S/c1-18-7-9-19(10-8-18)23-16-34-26-25(23)27(32)30(17-28-26)15-24(31)29-20-11-13-22(14-12-20)33-21-5-3-2-4-6-21/h2-14,16-17H,15H2,1H3,(H,29,31)

InChi Info:

AuxInfo=1/1/N:1,32,31,33,30,34,3,7,4,6,23,27,24,26,18,9,16,2,5,22,29,25,8,19,12,11,13,17,21,15,20,14,28,10/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:34nCCCCCCCCCSCCCONCNCCONCCCCCCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₁N₃O₃S
All Atoms:	55
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.619
Area:	690.049
Solvation:	-4.63224
Coulombic:	-51.8018

Bond Count [?]

All:	38
Single:	24
Double:	14
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	467.54
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.7
LogP (Chemaxon):	5.63

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