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Chemical ID: 4847567

Cc1ccc(cc1C)N=C2N(C(=O)CC(S2)C(=O)Nc3cccc(c3)C(=O)O)C

Chemical ID:

4847567

Name [?]:

3-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinan-6-yl]carbonylamino]benzoic acid

SMILES [?]:

Cc1ccc(cc1C)N=C2N(C(=O)CC(S2)C(=O)Nc3cccc(c3)C(=O)O)C

InChi [?]:

InChI=1/C21H21N3O4S/c1-12-7-8-16(9-13(12)2)23-21-24(3)18(25)11-17(29-21)19(26)22-15-6-4-5-14(10-15)20(27)28/h4-10,17H,11H2,1-3H3,(H,22,26)(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,8,29,22,23,21,3,4,6,25,14,2,7,24,20,5,15,12,17,26,10,19,9,11,13,18,27,28,16/E:(27,28)/rA:29cCCCCCCCCNCNCOCCSCONCCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;w9;s10;s11;d12;s12;s14;s10s15;s15;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₃O₄S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	11.1618
Area:	620.615
Solvation:	-4.35354
Coulombic:	-68.8548

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	411.475
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	2.35
LogP (Chemaxon):	3.37

Name Annotations

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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