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Chemical ID: 6135933

COc1ccc(cc1)CCN2C(=O)CC(SC2=Nc3ccc(cc3)Cl)C(=O)Nc4ccccc4F

Chemical ID:

6135933

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)CCN2C(=O)CC(SC2=Nc3ccc(cc3)Cl)C(=O)Nc4ccccc4F

InChi [?]:

InChI=1/C26H23ClFN3O3S/c1-34-20-12-6-17(7-13-20)14-15-31-24(32)16-23(25(33)30-22-5-3-2-4-21(22)28)35-26(31)29-19-10-8-18(27)9-11-19/h2-13,23H,14-16H2,1H3,(H,30,33)

InChi Info:

AuxInfo=1/1/N:1,32,31,33,30,5,7,21,23,20,24,4,8,9,10,14,6,22,19,3,34,29,15,12,26,17,25,35,18,28,11,13,27,2,16/E:(6,7)(8,9)(10,11)(12,13)/rA:35cCOCCCCCCCCNCOCCSCNCCCCCCClCONCCCCCCF/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;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃ClFN₃O₃S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	12.3225
Area:	715.899
Solvation:	-5.57494
Coulombic:	-55.1668

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	511.996
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.43
LogP (Chemaxon):	5.66

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