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Chemical ID: 4651522

CCOC(=O)c1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(c(c3)Cl)C)S2)C

Chemical ID:

4651522

Name [?]:

ethyl 4-[[2-(3-chloro-4-methyl-phenyl)imino-3-methyl-4-oxo-1,3-thiazinan-6-yl]carbonylamino]benzoate

SMILES [?]:

CCOC(=O)c1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(c(c3)Cl)C)S2)C

InChi [?]:

InChI=1/C22H22ClN3O4S/c1-4-30-21(29)14-6-9-15(10-7-14)24-20(28)18-12-19(27)26(3)22(31-18)25-16-8-5-13(2)17(23)11-16/h5-11,18H,4,12H2,1-3H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,29,31,2,24,7,11,23,8,10,27,16,25,6,9,22,26,15,17,13,4,20,28,12,21,19,18,14,5,3,30/E:(6,7)(9,10)/rA:31cCCOCOCCCCCCNCOCCCONCNCCCCCCClCSC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;d17;s17;s19;w20;s21;s22;d23;s24;d25;d22s26;s26;s25;s15s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂ClN₃O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	12.9604
Area:	686.818
Solvation:	-4.21005
Coulombic:	-61.8138

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	459.947
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.07
LogP (Chemaxon):	4.75

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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