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Chemical ID: 6135990

c1ccc(cc1)CCN2C(=O)CC(SC2=Nc3cccc(c3)Cl)C(=O)Nc4ccc(cc4)F

Chemical ID:

6135990

Name [?]:

2-(3-chlorophenyl)imino-N-(4-fluorophenyl)-4-oxo-3-phenethyl-1,3-thiazinane-6-carboxamide

SMILES [?]:

c1ccc(cc1)CCN2C(=O)CC(SC2=Nc3cccc(c3)Cl)C(=O)Nc4ccc(cc4)F

InChi [?]:

InChI=1/C25H21ClFN3O2S/c26-18-7-4-8-21(15-18)29-25-30(14-13-17-5-2-1-3-6-17)23(31)16-22(33-25)24(32)28-20-11-9-19(27)10-12-20/h1-12,15,22H,13-14,16H2,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,2,6,19,3,5,20,18,29,31,28,32,7,8,22,12,4,21,30,27,17,13,10,24,15,23,33,26,16,9,11,25,14/E:(2,3)(5,6)(9,10)(11,12)/rA:33cCCCCCCCCNCOCCSCNCCCCCCClCONCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;s9s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s13;d24;s24;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁ClFN₃O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	12.4754
Area:	679.202
Solvation:	-4.50464
Coulombic:	-47.7158

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	481.97
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.51
LogP (Chemaxon):	6.56

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