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Chemical ID: 6208362
Chemical ID:
6208362
Name [?]:
3-[[2,5-dimethyl-1-(o-tolyl)pyrrol-3-yl]methylene]-2-imino-9-methyl-7-thia-1,5-diazabicyclo[4.3.0]nona-5,8-dien-4-one
SMILES [?]:
Cc1ccccc1n2c(cc(c2C)C=C3C(=N)N4C(=CSC4=NC3=O)C)C
InChi [?]:
InChI=1/C21H20N4OS/c1-12-7-5-6-8-18(12)24-13(2)9-16(15(24)4)10-17-19(22)25-14(3)11-27-21(25)23-20(17)26/h5-11,22H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,27,26,13,4,5,3,6,10,14,20,2,9,19,12,11,15,7,16,24,22,17,23,8,18,25,21/rA:27nCCCCCCCNCCCCCCCCNNCCSCNCOCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s12;s11;w14;s15;w16;s16;s18;d19;s20;s18s21;d22;s15s23;d24;s19;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N4OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7657 |
Area: | 560.64 |
Solvation: | -2.25034 |
Coulombic: | -39.7922 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 376.476 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.5 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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