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Chemical ID: 4850291

Cc1ccc(c(c1)C)NC(=O)C2CC(=O)N(C(=Nc3ccccc3)S2)CCc4ccc(cc4)OC

Chemical ID:

4850291

Name [?]:

N-(2,4-dimethylphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide

SMILES [?]:

Cc1ccc(c(c1)C)NC(=O)C2CC(=O)N(C(=Nc3ccccc3)S2)CCc4ccc(cc4)OC

InChi [?]:

InChI=1/C28H29N3O3S/c1-19-9-14-24(20(2)17-19)30-27(33)25-18-26(32)31(16-15-21-10-12-23(34-3)13-11-21)28(35-25)29-22-7-5-4-6-8-22/h4-14,17,25H,15-16,18H2,1-3H3,(H,30,33)

InChi Info:

AuxInfo=1/1/N:1,8,35,22,21,23,20,24,3,29,33,30,32,4,27,26,7,13,2,6,28,19,31,5,12,14,10,17,18,9,16,15,11,34,25/E:(5,6)(7,8)(10,11)(12,13)/rA:35cCCCCCCCCNCOCCCONCNCCCCCCSCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s12s17;s16;s26;s27;s28;d29;s30;d31;d28s32;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₉N₃O₃S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	12.916
Area:	718.73
Solvation:	-5.05224
Coulombic:	-50.9078

Bond Count [?]

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

Chemical Properties

Molecular Weight:	487.614
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.3
LogP (Chemaxon):	5.93

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value