Chemical ID: 5841717

Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC3=NC(=O)CS3
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

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Descriptor Annotations

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