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Chemical ID: 4845205

CCCOc1ccc(cc1)NC(=O)C2CC(=O)NC(=NN=C(C)c3ccc(cc3)Cl)S2

Chemical ID:

4845205

Name [?]:

2-[1-(4-chlorophenyl)ethylideneaminoimino]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide

SMILES [?]:

CCCOc1ccc(cc1)NC(=O)C2CC(=O)NC(=NN=C(C)c3ccc(cc3)Cl)S2

InChi [?]:

InChI=1/C22H23ClN4O3S/c1-3-12-30-18-10-8-17(9-11-18)24-21(29)19-13-20(28)25-22(31-19)27-26-14(2)15-4-6-16(23)7-5-15/h4-11,19H,3,12-13H2,1-2H3,(H,24,29)(H,25,27,28)

InChi Info:

AuxInfo=1/1/N:1,23,2,25,29,26,28,7,9,6,10,3,15,22,24,27,8,5,14,16,12,19,30,11,18,21,20,17,13,4,31/E:(4,5)(6,7)(8,9)(10,11)/rA:31cCCCOCCCCCCNCOCCCONCNNCCCCCCCCClS/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s16;s18;w19;s20;w21;s22;s22;s24;d25;s26;d27;d24s28;s27;s14s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃ClN₄O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	13.3095
Area:	721.248
Solvation:	-4.72168
Coulombic:	-52.5269

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	8
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	458.962
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.54
LogP (Chemaxon):	3.34

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