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Chemical ID: 4157346

Cc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)OC4CCCCC4

Chemical ID:

4157346

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)OC4CCCCC4

InChi [?]:

InChI=1/C21H22N2O3S/c1-14-7-9-15(10-8-14)17-12-27-20-19(17)21(25)23(13-22-20)11-18(24)26-16-5-3-2-4-6-16/h7-10,12-13,16H,2-6,11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,25,24,26,23,27,3,7,4,6,18,9,16,2,5,22,8,19,12,11,13,17,15,20,14,21,10/E:(3,4)(5,6)(7,8)(9,10)/rA:27nCCCCCCCCCSCCCONCNCCOOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;d19;s19;s21;s22;s23;s24;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₂O₃S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5016
Area:	584.203
Solvation:	-3.10347
Coulombic:	-42.4775

Bond Count [?]

All:	30
Single:	22
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	382.477
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.02
LogP (Chemaxon):	4.27

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