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Chemical ID: 6264826
Chemical ID:
6264826
Name [?]:
methyl 4-[[4-(2,5-dimethoxyphenyl)thiazol-2-yl]carbamoyl]benzoate
SMILES [?]:
COc1ccc(c(c1)c2csc(n2)NC(=O)c3ccc(cc3)C(=O)OC)OC
InChi [?]:
InChI=1/C20H18N2O5S/c1-25-14-8-9-17(26-2)15(10-14)16-11-28-20(21-16)22-18(23)12-4-6-13(7-5-12)19(24)27-3/h4-11H,1-3H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,28,26,18,22,19,21,4,5,8,10,17,20,3,7,9,6,15,23,12,13,14,16,24,2,27,25,11/E:(4,5)(6,7)/rA:28nCOCCCCCCCCSCNNCOCCCCCCCOOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;s11;s9d12;s12;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;d23;s23;s25;s6;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O5S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.3432 |
Area: | 624.271 |
Solvation: | -6.26357 |
Coulombic: | -60.2415 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 398.433 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.6 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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