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Chemical ID: 7008374
Chemical ID:
7008374
Name [?]:
3-[(4-dimethylaminophenyl)methylene]-7-(4-tert-butylphenyl)-2-thia-5,6,8-triazabicyclo[3.3.0]octa-6,8-dien-4-one
SMILES [?]:
CC(C)(C)c1ccc(cc1)c2nc3n(n2)c(=O)c(=Cc4ccc(cc4)N(C)C)s3
InChi [?]:
InChI=1/C23H24N4OS/c1-23(2,3)17-10-8-16(9-11-17)20-24-22-27(25-20)21(28)19(29-22)14-15-6-12-18(13-7-15)26(4)5/h6-14H,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,27,28,21,25,7,9,6,10,22,24,19,20,8,5,23,18,11,16,13,2,12,15,26,14,17,29/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:29nCCCCCCCCCCCNCNNCOCCCCCCCCNCCS/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d11s14;s14;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s23;s26;s26;s13s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24N4OS |
All Atoms: | 53 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2618 |
Area: | 633.183 |
Solvation: | -2.56774 |
Coulombic: | -32.5437 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 404.529 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.88 |
LogP (Chemaxon): | 6.26 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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