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Chemical ID: 5808818

COc1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)Nc3ccccc3OC)Cc4ccc(cc4)F

Chemical ID:

5808818

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)Nc3ccccc3OC)Cc4ccc(cc4)F

InChi [?]:

InChI=1/C26H24FN3O4S/c1-33-20-13-11-19(12-14-20)28-26-30(16-17-7-9-18(27)10-8-17)24(31)15-23(35-26)25(32)29-21-5-3-4-6-22(21)34-2/h3-14,23H,15-16H2,1-2H3,(H,29,32)

InChi Info:

AuxInfo=1/1/N:1,27,22,23,21,24,30,34,31,33,5,7,4,8,14,28,29,32,6,3,20,25,15,12,17,10,35,9,19,11,13,18,2,26,16/E:(7,8)(9,10)(11,12)(13,14)/rA:35cCOCCCCCCNCNCOCCSCONCCCCCCOCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;s14;s10s15;s15;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s26;s11;s28;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄FN₃O₄S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	10.9145
Area:	701.55
Solvation:	-6.62421
Coulombic:	-61.3588

Bond Count [?]

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

Chemical Properties

Molecular Weight:	493.551
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.56
LogP (Chemaxon):	5.28

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