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Chemical ID: 6132187

CCN1C(=O)CC(SC1=Nc2ccc(cc2)C(=O)OCC)C(=O)Nc3ccc(cc3)OC

Chemical ID:

6132187

Name [?]:

ethyl 4-[[3-ethyl-6-[(4-methoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate

SMILES [?]:

CCN1C(=O)CC(SC1=Nc2ccc(cc2)C(=O)OCC)C(=O)Nc3ccc(cc3)OC

InChi [?]:

InChI=1/C23H25N3O5S/c1-4-26-20(27)14-19(21(28)24-16-10-12-18(30-3)13-11-16)32-23(26)25-17-8-6-15(7-9-17)22(29)31-5-2/h6-13,19H,4-5,14H2,1-3H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,21,32,2,20,13,15,12,16,26,30,27,29,6,14,25,11,28,7,4,22,17,9,24,10,3,5,23,18,31,19,8/E:(6,7)(8,9)(10,11)(12,13)/rA:32cCCNCOCCSCNCCCCCCCOOCCCONCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s19;s20;s7;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₃O₅S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	11.7995
Area:	693.909
Solvation:	-5.5482
Coulombic:	-68.2092

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	455.528
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.56
LogP (Chemaxon):	3.85

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

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

Chemical Mix	Source	External ID	Descriptor	Value