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Chemical ID: 6795006
Chemical ID:
6795006
Name [?]:
2-(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-N-(6-methoxybenzothiazol-2-yl)-acetamide
SMILES [?]:
Cc1c(sc2c1c(=O)n(cn2)CC(=O)Nc3nc4ccc(cc4s3)OC)C
InChi [?]:
InChI=1/C18H16N4O3S2/c1-9-10(2)26-16-15(9)17(24)22(8-19-16)7-14(23)21-18-20-12-5-4-11(25-3)6-13(12)27-18/h4-6,8H,7H2,1-3H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,27,26,20,19,22,12,10,2,3,21,18,23,13,6,5,7,16,11,17,15,9,14,8,25,4,24/rA:27nCCCSCCCONCNCCONCNCCCCCCSOCC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s9;s12;d13;s13;s15;d16;s17;s18;d19;s20;d21;d18s22;s16s23;s21;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N4O3S2 |
All Atoms: | 43 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.5432 |
Area: | 595.438 |
Solvation: | -5.34273 |
Coulombic: | -53.4931 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 400.477 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.75 |
LogP (Chemaxon): | 3.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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