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Chemical ID: 4881750
Chemical ID:
4881750
Name [?]:
7-[(3,4-diethoxyphenyl)methylene]-3-(2-methoxyphenyl)-6-thia-1,2,4-triazabicyclo[3.3.0]octa-2,4-dien-8-one
SMILES [?]:
CCOc1ccc(cc1OCC)C=c2c(=O)n3c(s2)nc(n3)c4ccccc4OC
InChi [?]:
InChI=1/C22H21N3O4S/c1-4-28-17-11-10-14(12-18(17)29-5-2)13-19-21(26)25-22(30-19)23-20(24-25)15-8-6-7-9-16(15)27-3/h6-13H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,30,2,11,25,26,24,27,6,5,8,13,7,23,28,4,9,14,21,15,18,20,22,17,16,29,3,10,19/rA:30nCCOCCCCCCOCCCCCONCSNCNCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;w13;s14;d15;s15;s17;s14s18;d18;s20;s17d21;s21;s23;d24;s25;d26;d23s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N3O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.30171 |
Area: | 649.836 |
Solvation: | -6.94419 |
Coulombic: | -45.5055 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 423.486 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.18 |
LogP (Chemaxon): | 4.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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