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Chemical ID: 5468448
Chemical ID:
5468448
Name [?]:
methyl 4-[2-[[4-(2-naphthyl)thiazol-2-yl]carbamoyl]vinyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3ccc4ccccc4c3
InChi [?]:
InChI=1/C24H18N2O3S/c1-29-23(28)18-9-6-16(7-10-18)8-13-22(27)26-24-25-21(15-30-24)20-12-11-17-4-2-3-5-19(17)14-20/h2-15H,1H3,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,26,27,25,28,7,9,11,6,10,23,22,12,30,19,8,24,5,29,21,18,13,3,16,17,15,14,4,2,20/E:(6,7)(9,10)/rA:30nCOCOCCCCCCCCCONCNCCSCCCCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;s24;d25;s26;d27;d24s28;d21s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H18N2O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2021 |
Area: | 642.999 |
Solvation: | -3.87287 |
Coulombic: | -49.1703 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 414.477 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.3 |
LogP (Chemaxon): | 5.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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