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Chemical ID: 6215067

CC1=C(C(n2c(=O)c(=Cc3ccc(cc3)Cl)sc2=N1)c4ccccc4)C(=O)Nc5ccccc5

Chemical ID:

6215067

Name [?]:

8-[(4-chlorophenyl)methylene]-4-methyl-9-oxo-N,2-diphenyl-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5-diene-3-carboxamide

SMILES [?]:

CC1=C(C(n2c(=O)c(=Cc3ccc(cc3)Cl)sc2=N1)c4ccccc4)C(=O)Nc5ccccc5

InChi [?]:

InChI=1/C27H20ClN3O2S/c1-17-23(25(32)30-21-10-6-3-7-11-21)24(19-8-4-2-5-9-19)31-26(33)22(34-27(31)29-17)16-18-12-14-20(28)15-13-18/h2-16,24H,1H3,(H,30,32)

InChi Info:

AuxInfo=1/1/N:1,23,32,22,24,31,33,21,25,30,34,11,15,12,14,9,2,10,20,13,29,8,3,4,26,6,18,16,19,28,5,27,7,17/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:34cCCCCNCOCCCCCCCCClSCNCCCCCCCONCCCCCC/rB:s1;d2;s3;s4;s5;d6;s6;w8;s9;s10;d11;s12;d13;d10s14;s13;s8;s5s17;s2d18;s4;s20;d21;s22;d23;d20s24;s3;d26;s26;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₀ClN₃O₂S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	13.8382
Area:	673.824
Solvation:	-3.00736
Coulombic:	-48.1926

Bond Count [?]

All:	38
Single:	24
Double:	14
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	485.985
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.89
LogP (Chemaxon):	5.9

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value