Chemical ID: 6219969

COc1ccc(cc1OC)c2csc(n2)NC(=O)c3ccc(cc3)C(=O)OC
Chemical ID:
6219969
Name [?]:
methyl 4-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]carbamoyl]benzoate
SMILES [?]:
COc1ccc(cc1OC)c2csc(n2)NC(=O)c3ccc(cc3)C(=O)OC
InChi [?]:
InChI=1/C20H18N2O5S/c1-25-16-9-8-14(10-17(16)26-2)15-11-28-20(21-15)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:1,10,28,20,24,21,23,5,4,7,12,19,22,6,11,3,8,17,25,14,15,16,18,26,2,9,27,13/E:(4,5)(6,7)/rA:28nCOCCCCCCOCCCSCNNCOCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;s11d14;s14;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;d25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18N2O5S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.04468
Area:630.714
Solvation:-6.72318
Coulombic:-61.0822
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:3.33
LogP (Chemaxon):3.49

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue