Chemical ID: 6271683

COCCn1c2ccc(cc2sc1=NC(=O)C=Cc3ccccc3Cl)OC
Chemical ID:
6271683
Name [?]:
3-(2-chlorophenyl)-N-[6-methoxy-3-(2-methoxyethyl)benzothiazol-2-ylidene]-prop-2-enamide
SMILES [?]:
COCCn1c2ccc(cc2sc1=NC(=O)C=Cc3ccccc3Cl)OC
InChi [?]:
InChI=1/C20H19ClN2O3S/c1-25-12-11-23-17-9-8-15(26-2)13-18(17)27-20(23)22-19(24)10-7-14-5-3-4-6-16(14)21/h3-10,13H,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,21,22,20,23,18,8,7,17,4,3,10,19,9,24,6,11,15,13,25,14,5,16,2,26,12/rA:27nCOCCNCCCCCCSCNCOCCCCCCCCClOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s5s12;w13;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s24;s9;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19ClN2O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:9.63119
Area:555.641
Solvation:-4.25983
Coulombic:-40.4118
Bond Count [?]
All:29
Single:20
Double:9
Rotors:7
Chiral:2
Rigid Segments:7
Chemical Properties
Molecular Weight:402.895
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.47
LogP (Chemaxon):5.31

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Descriptor Annotations

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