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Chemical ID: 3966082

Chemical ID:

3966082

Name [?]:

2-(2-chlorophenyl)-9-ethyl-6-methyl-8-thia-3,6-diazabicyclo[5.3.0]deca-2,9,11-trien-5-one

SMILES [?]:

CCc1cc2c(s1)N(C(=O)CN=C2c3ccccc3Cl)C

InChi [?]:

InChI=1/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,2,16,17,15,18,4,11,3,14,5,19,9,13,6,20,12,8,10,7/rA:21nCCCCCCSNCOCNCCCCCCCClC/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s9;s11;s5d12;s13;s14;d15;s16;d17;d14s18;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₅ClN₂OS
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.85835
Area:	485.092
Solvation:	-2.26895
Coulombic:	-24.51

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	318.822
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.37
LogP (Chemaxon):	3.07

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value