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Chemical ID: 6185945
Chemical ID:
6185945
Name [?]:
2-oxo-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]-chromene-3-carboxamide
SMILES [?]:
CC(c1ccccc1)Sc2nnc(s2)NC(=O)c3cc4ccccc4oc3=O
InChi [?]:
InChI=1/C20H15N3O3S2/c1-12(13-7-3-2-4-8-13)27-20-23-22-19(28-20)21-17(24)15-11-14-9-5-6-10-16(14)26-18(15)25/h2-12H,1H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,22,23,4,8,21,24,19,2,3,20,18,25,16,27,13,10,15,12,11,17,28,26,9,14/E:(3,4)(7,8)/rA:28cCCCCCCCCSCNNCSNCOCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s11;d12;s10s13;s13;s15;d16;s16;d18;s19;s20;d21;s22;d23;d20s24;s25;s18s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15N3O3S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7033 |
Area: | 620.29 |
Solvation: | -4.8039 |
Coulombic: | -46.2008 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 409.484 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.43 |
LogP (Chemaxon): | 4.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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