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Chemical ID: 6141214

c1cc(sc1)C(=O)C2C(NC(=S)NC2(C(F)(F)F)O)c3ccc(c(c3)[N+](=O)[O-])O

Chemical ID:

6141214

Name [?]:

[4-hydroxy-6-(4-hydroxy-3-nitro-phenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thienyl)methanone

SMILES [?]:

c1cc(sc1)C(=O)C2C(NC(=S)NC2(C(F)(F)F)O)c3ccc(c(c3)[N+](=O)[O-])O

InChi [?]:

InChI=1/C16H12F3N3O5S2/c17-16(18,19)15(25)11(13(24)10-2-1-5-29-10)12(20-14(28)21-15)7-3-4-9(23)8(6-7)22(26)27/h1-6,11-12,23,25H,(H2,20,21,28)

InChi Info:

AuxInfo=1/1/N:1,2,21,22,5,25,20,24,23,3,8,9,6,11,14,15,16,17,18,10,13,26,29,7,19,27,28,12,4/E:(17,18,19)(26,27)/CRV:22.5/rA:29cCCCSCCOCCNCSNCCFFFOCCCCCCN+OO-O/rB:s1;d2;s3;d1s4;s3;d6;s6;s8;s9;s10;d11;s11;s8s13;s14;s15;s15;s15;s14;s9;s20;d21;s22;d23;d20s24;s24;d26;s26;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₂F₃N₃O₅S₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	3

ZAP Information [?]

Total:	3.10852
Area:	549.541
Solvation:	-10.63
Coulombic:	-95.5834

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	447.411
H-Bond Donors:	4
H-Bond Acceptors:	8
XLogP:	3.42
LogP (Chemaxon):	3.37

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value