Chemical ID: 3850247

CCOc1ccc(cc1)n2c(nnn2)SCC(=O)Nc3ccc(cc3)C(=O)OCC
Chemical ID:
3850247
Name [?]:
ethyl 4-[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]aminobenzoate
SMILES [?]:
CCOc1ccc(cc1)n2c(nnn2)SCC(=O)Nc3ccc(cc3)C(=O)OCC
InChi [?]:
InChI=1/C20H21N5O4S/c1-3-28-17-11-9-16(10-12-17)25-20(22-23-24-25)30-13-18(26)21-15-7-5-14(6-8-15)19(27)29-4-2/h5-12H,3-4,13H2,1-2H3,(H,21,26)
InChi Info:
AuxInfo=1/1/N:1,30,2,29,22,24,21,25,6,8,5,9,16,23,20,7,4,17,26,11,19,12,13,14,10,18,27,3,28,15/E:(5,6)(7,8)(9,10)(11,12)/rA:30nCCOCCCCCCNCNNNSCCONCCCCCCCOOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s10d13;s11;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21N5O4S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:12.2554
Area:680.707
Solvation:-4.76228
Coulombic:-53.5141
Bond Count [?]
All:32
Single:22
Double:10
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:427.478
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.5
LogP (Chemaxon):3.23

Name Annotations

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Descriptor Annotations

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