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Chemical ID: 4159229

COc1ccc(cc1)c2csc3c2c(=O)n(cn3)Cc4ccc(cc4)C(=O)OC

Chemical ID:

4159229

Name [?]:

methyl 4-[[7-(4-methoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]methyl]benzoate

SMILES [?]:

COc1ccc(cc1)c2csc3c2c(=O)n(cn3)Cc4ccc(cc4)C(=O)OC

InChi [?]:

InChI=1/C22H18N2O4S/c1-27-17-9-7-15(8-10-17)18-12-29-20-19(18)21(25)24(13-23-20)11-14-3-5-16(6-4-14)22(26)28-2/h3-10,12-13H,11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,29,21,25,22,24,5,7,4,8,19,10,17,20,6,23,3,9,13,12,14,26,18,16,15,27,2,28,11/E:(3,4)(5,6)(7,8)(9,10)/rA:29nCOCCCCCCCCSCCCONCNCCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₈N₂O₄S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7591
Area:	609.979
Solvation:	-4.49031
Coulombic:	-50.4714

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	406.455
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.61
LogP (Chemaxon):	3.72

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