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Chemical ID: 6279247
Chemical ID:
6279247
Name [?]:
ethyl 2-[2-(4-chlorobenzoyl)iminobenzothiazol-3-yl]acetate
SMILES [?]:
CCOC(=O)Cn1c2ccccc2sc1=NC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H15ClN2O3S/c1-2-24-16(22)11-21-14-5-3-4-6-15(14)25-18(21)20-17(23)12-7-9-13(19)10-8-12/h3-10H,2,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,10,11,9,12,20,24,21,23,6,19,22,8,13,4,17,15,25,16,7,5,18,3,14/E:(7,8)(9,10)/rA:25nCCOCOCNCCCCCCSCNCOCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15ClN2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6531 |
Area: | 555.204 |
Solvation: | -3.22702 |
Coulombic: | -44.2807 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 374.842 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.59 |
LogP (Chemaxon): | 5.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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