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Chemical ID: 6136446

COc1ccccc1NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)Cl)S2)Cc4ccc(cc4)F

Chemical ID:

6136446

Name [?]:

2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide

SMILES [?]:

COc1ccccc1NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)Cl)S2)Cc4ccc(cc4)F

InChi [?]:

InChI=1/C25H21ClFN3O3S/c1-33-21-5-3-2-4-20(21)29-24(32)22-14-23(31)30(15-16-6-10-18(27)11-7-16)25(34-22)28-19-12-8-17(26)9-13-19/h2-13,22H,14-15H2,1H3,(H,29,32)

InChi Info:

AuxInfo=1/1/N:1,6,5,7,4,29,33,21,23,30,32,20,24,13,27,28,22,31,19,8,3,12,14,10,17,25,34,18,9,16,15,11,2,26/E:(6,7)(8,9)(10,11)(12,13)/rA:34cCOCCCCCCNCOCCCONCNCCCCCCClSCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s12s17;s16;s27;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁ClFN₃O₃S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	12.1308
Area:	696.772
Solvation:	-5.28855
Coulombic:	-55.3386

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	497.97
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.27
LogP (Chemaxon):	6.06

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value