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Chemical ID: 6135617

CCOc1cccc(c1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)OC)S2)Cc4ccccc4

Chemical ID:

6135617

Name [?]:

3-benzyl-N-(3-ethoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

SMILES [?]:

CCOc1cccc(c1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)OC)S2)Cc4ccccc4

InChi [?]:

InChI=1/C27H27N3O4S/c1-3-34-23-11-7-10-21(16-23)28-26(32)24-17-25(31)30(18-19-8-5-4-6-9-19)27(35-24)29-20-12-14-22(33-2)15-13-20/h4-16,24H,3,17-18H2,1-2H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,27,2,33,32,34,6,31,35,7,5,21,25,22,24,9,14,29,30,20,8,23,4,13,15,11,18,10,19,17,16,12,26,3,28/E:(5,6)(8,9)(12,13)(14,15)/rA:35cCCOCCCCCCNCOCCCONCNCCCCCCOCSCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;d11;s11;s13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s26;s13s18;s17;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇N₃O₄S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	11.9578
Area:	721.938
Solvation:	-6.09068
Coulombic:	-57.4369

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	489.587
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.82
LogP (Chemaxon):	5.49

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