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Chemical ID: 6877094

CCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)OCCOc4ccccc4

Chemical ID:

6877094

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)OCCOc4ccccc4

InChi [?]:

InChI=1/C24H22N2O5S/c1-2-29-19-10-8-17(9-11-19)20-15-32-23-22(20)24(28)26(16-25-23)14-21(27)31-13-12-30-18-6-4-3-5-7-18/h3-11,15-16H,2,12-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,30,29,31,28,32,6,8,5,9,25,24,20,11,18,7,27,4,10,21,14,13,15,19,17,22,16,3,26,23,12/E:(4,5)(6,7)(8,9)(10,11)/rA:32nCCOCCCCCCCCSCCCONCNCCOOCCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s13d18;s17;s20;d21;s21;s23;s24;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₂O₅S
All Atoms:	54
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8074
Area:	692.971
Solvation:	-6.51691
Coulombic:	-56.186

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	450.508
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.81
LogP (Chemaxon):	3.93

Name Annotations

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

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