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Chemical ID: 6135363

CCOc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)F)S2)CCc4ccc(cc4)OC

Chemical ID:

6135363

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)F)S2)CCc4ccc(cc4)OC

InChi [?]:

InChI=1/C28H28FN3O4S/c1-3-36-24-14-10-21(11-15-24)30-27(34)25-18-26(33)32(17-16-19-4-12-23(35-2)13-5-19)28(37-25)31-22-8-6-20(29)7-9-22/h4-15,25H,3,16-18H2,1-2H3,(H,30,34)

InChi Info:

AuxInfo=1/1/N:1,37,2,31,35,22,24,21,25,6,8,32,34,5,9,29,28,14,30,23,7,20,33,4,13,15,11,18,26,10,19,17,16,12,36,3,27/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:37cCCOCCCCCCNCOCCCONCNCCCCCCFSCCCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s13s18;s17;s28;s29;s30;d31;s32;d33;d30s34;s33;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₈FN₃O₄S
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	11.4442
Area:	748.799
Solvation:	-7.27579
Coulombic:	-60.1167

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	521.604
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.14
LogP (Chemaxon):	5.88

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