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Chemical ID: 6284595
Chemical ID:
6284595
Name [?]:
ethyl 2-(4-ethoxybenzoyl)imino-3-ethyl-benzothiazole-6-carboxylate
SMILES [?]:
CCn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)OCC)C(=O)OCC
InChi [?]:
InChI=1/C21H22N2O4S/c1-4-23-17-12-9-15(20(25)27-6-3)13-18(17)28-21(23)22-19(24)14-7-10-16(11-8-14)26-5-2/h7-13H,4-6H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,28,2,22,27,16,20,6,17,19,5,8,15,7,18,4,9,13,24,11,12,3,14,25,21,26,10/E:(7,8)(10,11)/rA:28nCCNCCCCCCSCNCOCCCCCCOCCCOOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s22;s7;d24;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8762 |
Area: | 620.591 |
Solvation: | -3.63859 |
Coulombic: | -51.9138 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 398.476 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.97 |
LogP (Chemaxon): | 4.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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