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Chemical ID: 6247046
Chemical ID:
6247046
Name [?]:
2-[(8-methyl-5-oxo-4-phenyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-acetamide
SMILES [?]:
Cc1nnc(s1)NC(=O)CSc2nc3c(c(=O)n2c4ccccc4)SC(C3)C
InChi [?]:
InChI=1/C18H17N5O2S3/c1-10-8-13-15(27-10)16(25)23(12-6-4-3-5-7-12)18(19-13)26-9-14(24)20-17-22-21-11(2)28-17/h3-7,10H,8-9H2,1-2H3,(H,20,22,24)
InChi Info:
AuxInfo=1/1/N:28,1,22,21,23,20,24,27,10,26,2,19,14,8,15,16,5,12,13,7,3,4,18,9,17,11,25,6/E:(4,5)(6,7)/rA:28cCCNNCSNCOCSCNCCCONCCCCCCSCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s10;s11;d12;s13;d14;s15;d16;s12s16;s18;s19;d20;s21;d22;d19s23;s15;s25;s14s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N5O2S3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2034 |
Area: | 635.651 |
Solvation: | -4.68784 |
Coulombic: | -46.3379 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 431.558 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.54 |
LogP (Chemaxon): | 2.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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