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Chemical ID: 4847969

CCCOc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)F)S2)CC

Chemical ID:

4847969

Name [?]:

3-ethyl-2-(4-fluorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide

SMILES [?]:

CCCOc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)F)S2)CC

InChi [?]:

InChI=1/C22H24FN3O3S/c1-3-13-29-18-11-9-16(10-12-18)24-21(28)19-14-20(27)26(4-2)22(30-19)25-17-7-5-15(23)6-8-17/h5-12,19H,3-4,13-14H2,1-2H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,30,2,29,23,25,22,26,7,9,6,10,3,15,24,8,21,5,14,16,12,19,27,11,20,18,17,13,4,28/E:(5,6)(7,8)(9,10)(11,12)/rA:30cCCCOCCCCCCNCOCCCONCNCCCCCCFSCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s24;s14s19;s18;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄FN₃O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	10.7024
Area:	646.375
Solvation:	-5.45698
Coulombic:	-52.5547

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	429.509
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.14
LogP (Chemaxon):	4.91

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