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Chemical ID: 6135587

COc1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)Nc3cccc(c3)C(=O)O)Cc4ccc(cc4)F

Chemical ID:

6135587

Name [?]:

3-[[3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinan-6-yl]carbonylamino]benzoic acid

SMILES [?]:

COc1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)Nc3cccc(c3)C(=O)O)Cc4ccc(cc4)F

InChi [?]:

InChI=1/C26H22FN3O5S/c1-35-21-11-9-19(10-12-21)29-26-30(15-16-5-7-18(27)8-6-16)23(31)14-22(36-26)24(32)28-20-4-2-3-17(13-20)25(33)34/h2-13,22H,14-15H2,1H3,(H,28,32)(H,33,34)

InChi Info:

AuxInfo=1/1/N:1,22,23,21,31,35,32,34,5,7,4,8,25,14,29,30,24,33,6,20,3,15,12,17,26,10,36,19,9,11,13,18,27,28,2,16/E:(5,6)(7,8)(9,10)(11,12)(33,34)/rA:36cCOCCCCCCNCNCOCCSCONCCCCCCCOOCCCCCCCF/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;s24;d26;s26;s11;s29;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₂FN₃O₅S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	11.1553
Area:	715.805
Solvation:	-6.73986
Coulombic:	-80.3294

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	507.535
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.26
LogP (Chemaxon):	4.38

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value