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Chemical ID: 5841717
Chemical ID:
5841717
Name [?]:
[4-[(4-oxothiazol-2-yl)aminoiminomethyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC3=NC(=O)CS3
InChi [?]:
InChI=1/C18H15N3O3S/c1-12-2-6-14(7-3-12)17(23)24-15-8-4-13(5-9-15)10-19-21-18-20-16(22)11-25-18/h2-10H,11H2,1H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,7,13,15,4,6,12,16,17,24,2,14,5,11,22,8,20,18,21,19,23,9,10,25/E:(2,3)(4,5)(6,7)(8,9)/rA:25nCCCCCCCCOOCCCCCCCNNCNCOCS/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;s19;d20;s21;d22;s22;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5935 |
Area: | 580.661 |
Solvation: | -3.923 |
Coulombic: | -45.3838 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 353.396 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.26 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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