ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4632525

CCc1ccc(cc1)C2=NN(C3(CC2)N(N=C(S3)C(=O)C)c4cccc(c4C)Cl)c5ccccc5

Chemical ID:

4632525

Name [?]:

1-[4-(3-chloro-2-methyl-phenyl)-8-(4-ethylphenyl)-6-phenyl-1-thia-3,4,6,7-tetrazaspiro[4.5]deca-2,7-dien-2-yl]ethanone

SMILES [?]:

CCc1ccc(cc1)C2=NN(C3(CC2)N(N=C(S3)C(=O)C)c4cccc(c4C)Cl)c5ccccc5

InChi [?]:

InChI=1/C28H27ClN4OS/c1-4-21-13-15-22(16-14-21)25-17-18-28(32(30-25)23-9-6-5-7-10-23)33(31-27(35-28)20(3)34)26-12-8-11-24(29)19(26)2/h5-16H,4,17-18H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,28,21,2,33,32,34,24,31,35,25,23,4,8,5,7,14,13,27,19,3,6,30,26,9,22,17,12,29,10,16,11,15,20,18/E:(6,7)(9,10)(13,14)(15,16)/rA:35cCCCCCCCCCNNCCCNNCSCOCCCCCCCCClCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s12;s9s13;s12;s15;d16;s12s17;s17;d19;s19;s15;s22;d23;s24;d25;d22s26;s27;s26;s11;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₇ClN₄OS
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	14.2612
Area:	689.752
Solvation:	-2.98262
Coulombic:	-24.732

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	503.059
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	7.71
LogP (Chemaxon):	8.91

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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