ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6136807

CCNC(=O)C1CC(=O)N(C(=Nc2ccc(cc2)C(=O)OCC)S1)Cc3ccccc3

Chemical ID:

6136807

Name [?]:

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

SMILES [?]:

CCNC(=O)C1CC(=O)N(C(=Nc2ccc(cc2)C(=O)OCC)S1)Cc3ccccc3

InChi [?]:

InChI=1/C23H25N3O4S/c1-3-24-21(28)19-14-20(27)26(15-16-8-6-5-7-9-16)23(31-19)25-18-12-10-17(11-13-18)22(29)30-4-2/h5-13,19H,3-4,14-15H2,1-2H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,23,2,22,29,28,30,27,31,15,17,14,18,7,25,26,16,13,6,8,4,19,11,3,12,10,9,5,20,21,24/E:(6,7)(8,9)(10,11)(12,13)/rA:31cCCNCOCCCONCNCCCCCCCOOCCSCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s21;s22;s6s11;s10;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₃O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	12.6402
Area:	673.31
Solvation:	-4.19252
Coulombic:	-63.3289

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	439.528
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.78
LogP (Chemaxon):	3.72

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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