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Chemical ID: 4517961

Chemical ID:

4517961

Name [?]:

ethyl 2-cyclohexylcarbonylaminobenzothiazole-6-carboxylate

SMILES [?]:

CCOC(=O)c1ccc2c(c1)sc(n2)NC(=O)C3CCCCC3

InChi [?]:

InChI=1/C17H20N2O3S/c1-2-22-16(21)12-8-9-13-14(10-12)23-17(18-13)19-15(20)11-6-4-3-5-7-11/h8-11H,2-7H2,1H3,(H,18,19,20)

InChi Info:

AuxInfo=1/1/N:1,2,21,20,22,19,23,7,8,11,18,6,9,10,16,4,13,14,15,17,5,3,12/E:(4,5)(6,7)/rA:23nCCOCOCCCCCCSCNNCOCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s12;s9d13;s13;s15;d16;s16;s18;s19;s20;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₀N₂O₃S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5497
Area:	547.719
Solvation:	-3.14326
Coulombic:	-46.082

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	332.418
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.46
LogP (Chemaxon):	4.17

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value