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Chemical ID: 6284696
Chemical ID:
6284696
Name [?]:
methyl 2-[3-(2-chlorophenyl)prop-2-enoylimino]-3-methyl-benzothiazole-6-carboxylate
SMILES [?]:
Cn1c2ccc(cc2sc1=NC(=O)C=Cc3ccccc3Cl)C(=O)OC
InChi [?]:
InChI=1/C19H15ClN2O3S/c1-22-15-9-7-13(18(24)25-2)11-16(15)26-19(22)21-17(23)10-8-12-5-3-4-6-14(12)20/h3-11H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,18,19,17,20,5,15,4,14,7,16,6,21,3,8,12,23,10,22,11,2,13,24,25,9/rA:26nCNCCCCCCSCNCOCCCCCCCCClCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2s9;w10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s21;s6;d23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15ClN2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4842 |
Area: | 573.805 |
Solvation: | -2.86092 |
Coulombic: | -45.0103 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 386.853 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.68 |
LogP (Chemaxon): | 5.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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