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Chemical ID: 6277504
Chemical ID:
6277504
Name [?]:
methyl 2-(2-iodobenzoyl)imino-3-(methoxycarbonylmethyl)benzothiazole-6-carboxylate
SMILES [?]:
COC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3ccccc3I)C(=O)OC
InChi [?]:
InChI=1/C19H15IN2O5S/c1-26-16(23)10-22-14-8-7-11(18(25)27-2)9-15(14)28-19(22)21-17(24)12-5-3-4-6-13(12)20/h3-9H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,20,21,19,22,9,8,11,5,10,18,23,7,12,3,16,25,14,24,15,6,4,17,26,2,27,13/rA:28nCOCOCNCCCCCCSCNCOCCCCCCICOOC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s10;d25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15IN2O5S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4386 |
Area: | 586.629 |
Solvation: | -4.22716 |
Coulombic: | -61.8888 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 510.303 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.55 |
LogP (Chemaxon): | 4.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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