Chemical ID: 5468448

COC(=O)c1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3ccc4ccccc4c3
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

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Descriptor Annotations

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