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Chemical ID: 7124934
Chemical ID:
7124934
Name [?]:
[4-[(5-benzylthiazol-2-yl)carbamoyl]phenyl]methanethiolate
SMILES [?]:
c1ccc(cc1)Cc2cnc(s2)NC(=O)c3ccc(cc3)C[S-]
InChi [?]:
InChI=1/C18H16N2OS2/c21-17(15-8-6-14(12-22)7-9-15)20-18-19-11-16(23-18)10-13-4-2-1-3-5-13/h1-9,11,22H,10,12H2,(H,19,20,21)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,18,20,17,21,7,9,22,4,19,16,8,14,11,10,13,15,23,12/E:(2,3)(4,5)(6,7)(8,9)/rA:23nCCCCCCCCCNCSNCOCCCCCCCS-/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N2OS2- |
All Atoms: | 38 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -26.2396 |
Area: | 563.192 |
Solvation: | -40.3194 |
Coulombic: | -13.805 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 339.457 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.32 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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