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Chemical ID: 7279775
Chemical ID:
7279775
Name [?]:
1-ethyl-2,3-dioxo-N-(4,5,6,7-tetrahydrobenzothiazol-2-yl)-4H-quinoxaline-6-carboxamide
SMILES [?]:
CCn1c2ccc(cc2[nH]c(=O)c1=O)C(=O)Nc3nc4c(s3)CCCC4
InChi [?]:
InChI=1/C18H18N4O3S/c1-2-22-13-8-7-10(9-12(13)19-16(24)17(22)25)15(23)21-18-20-11-5-3-4-6-14(11)26-18/h7-9H,2-6H2,1H3,(H,19,24)(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,25,24,26,23,6,5,8,7,20,9,4,21,15,11,13,18,10,19,17,3,16,12,14,22/rA:26nCCNCCCCCCNCOCOCONCNCCSCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s3s11;d13;s7;d15;s15;s17;d18;s19;d20;s18s21;s21;s23;s24;s20s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N4O3S |
All Atoms: | 44 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0361 |
Area: | 563.141 |
Solvation: | -4.04238 |
Coulombic: | -66.2515 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 370.427 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.68 |
LogP (Chemaxon): | 2.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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