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Chemical ID: 6136004

COC(=O)c1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3cccc(c3)Cl)S2)CCc4ccccc4

Chemical ID:

6136004

Name [?]:

methyl 4-[[2-(3-chlorophenyl)imino-4-oxo-3-phenethyl-1,3-thiazinan-6-yl]carbonylamino]benzoate

SMILES [?]:

COC(=O)c1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3cccc(c3)Cl)S2)CCc4ccccc4

InChi [?]:

InChI=1/C27H24ClN3O4S/c1-35-26(34)19-10-12-21(13-11-19)29-25(33)23-17-24(32)31(15-14-18-6-3-2-4-7-18)27(36-23)30-22-9-5-8-20(28)16-22/h2-13,16,23H,14-15,17H2,1H3,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,34,33,35,23,32,36,24,22,6,10,7,9,30,29,26,15,31,5,25,8,21,14,16,12,3,19,27,11,20,18,17,13,4,2,28/E:(3,4)(6,7)(10,11)(12,13)/rA:36cCOCOCCCCCCNCOCCCONCNCCCCCCClSCCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s25;s14s19;s18;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄ClN₃O₄S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	14.129
Area:	749.544
Solvation:	-4.60963
Coulombic:	-63.7501

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	522.016
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.28
LogP (Chemaxon):	5.97

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