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Chemical ID: 6271683
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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