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Chemical ID: 5428753
Chemical ID:
5428753
Name [?]:
ethyl 5-(2-butylimino-3-methyl-6H-1,3,4-thiadiazin-5-yl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILES [?]:
CCCCN=C1N(N=C(CS1)c2c(c(c([nH]2)C)C(=O)OCC)C)C
InChi [?]:
InChI=1/C17H26N4O2S/c1-6-8-9-18-17-21(5)20-13(10-24-17)15-11(3)14(12(4)19-15)16(22)23-7-2/h19H,6-10H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,22,23,17,24,2,21,3,4,10,13,15,9,14,12,18,6,5,16,8,7,19,20,11/rA:24nCCCCNCNNCCSCCCCNCCOOCCCC/rB:s1;s2;s3;s4;w5;s6;s7;d8;s9;s6s10;s9;d12;s13;d14;s12s15;s15;s14;d18;s18;s20;s21;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H26N4O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.783 |
Area: | 592.191 |
Solvation: | -3.02181 |
Coulombic: | -42.1959 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 350.48 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.16 |
LogP (Chemaxon): | 2.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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