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Chemical ID: 6135686

Cc1ccc(cc1Cl)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)OC)S2)CCCc4ccccc4

Chemical ID:

6135686

Name [?]:

N-(3-chloro-4-methyl-phenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide

SMILES [?]:

Cc1ccc(cc1Cl)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)OC)S2)CCCc4ccccc4

InChi [?]:

InChI=1/C28H28ClN3O3S/c1-19-10-11-22(17-24(19)29)30-27(34)25-18-26(33)32(16-6-9-20-7-4-3-5-8-20)28(36-25)31-21-12-14-23(35-2)15-13-21/h3-5,7-8,10-15,17,25H,6,9,16,18H2,1-2H3,(H,30,34)

InChi Info:

AuxInfo=1/1/N:1,26,34,33,35,29,32,36,30,3,4,20,24,21,23,28,6,13,2,31,19,5,22,7,12,14,10,17,8,9,18,16,15,11,25,27/E:(4,5)(7,8)(12,13)(14,15)/rA:36cCCCCCCCClNCOCCCONCNCCCCCCOCSCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s25;s12s17;s16;s28;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₈ClN₃O₃S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	14.1927
Area:	771.366
Solvation:	-5.09145
Coulombic:	-51.0194

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	522.059
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.85
LogP (Chemaxon):	7.03

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