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Chemical ID: 6135358

COc1ccc(cc1)CCN2C(=O)CC(SC2=Nc3ccc(cc3)F)C(=O)Nc4ccccc4

Chemical ID:

6135358

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)CCN2C(=O)CC(SC2=Nc3ccc(cc3)F)C(=O)Nc4ccccc4

InChi [?]:

InChI=1/C26H24FN3O3S/c1-33-22-13-7-18(8-14-22)15-16-30-24(31)17-23(25(32)28-20-5-3-2-4-6-20)34-26(30)29-21-11-9-19(27)10-12-21/h2-14,23H,15-17H2,1H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,32,31,33,30,34,5,7,21,23,20,24,4,8,9,10,14,6,22,29,19,3,15,12,26,17,25,28,18,11,13,27,2,16/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:34cCOCCCCCCCCNCOCCSCNCCCCCCFCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s12;s14;s15;s11s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s15;d26;s26;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄FN₃O₃S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	10.9489
Area:	682.809
Solvation:	-6.12135
Coulombic:	-53.6338

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	477.552
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.8
LogP (Chemaxon):	5.79

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