Chemical ID: 6272598

CCOCCn1c2ccc(cc2sc1=NC(=O)c3cc4ccccc4oc3=O)Br
Chemical ID:
6272598
Name [?]:
N-[6-bromo-3-(2-ethoxyethyl)benzothiazol-2-ylidene]-2-oxo-chromene-3-carboxamide
SMILES [?]:
CCOCCn1c2ccc(cc2sc1=NC(=O)c3cc4ccccc4oc3=O)Br
InChi [?]:
InChI=1/C21H17BrN2O4S/c1-2-27-10-9-24-16-8-7-14(22)12-18(16)29-21(24)23-19(25)15-11-13-5-3-4-6-17(13)28-20(15)26/h3-8,11-12H,2,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,22,23,21,24,9,8,5,4,19,11,20,10,18,7,25,12,16,27,14,29,15,6,17,28,3,26,13/rA:29nCCOCCNCCCCCCSCNCOCCCCCCCCOCOBr/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;d18;s19;s20;d21;s22;d23;d20s24;s25;s18s26;d27;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H17BrN2O4S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:10.5456
Area:606.183
Solvation:-4.60893
Coulombic:-50.3402
Bond Count [?]
All:32
Single:22
Double:10
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:473.341
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.55
LogP (Chemaxon):5.66

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Descriptor Annotations

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