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Chemical ID: 6138506

Chemical ID:

6138506

Name [?]:

[4-(4,5,6,7-tetrahydrobenzothiazol-2-ylcarbamoyl)phenyl] acetate

SMILES [?]:

CC(=O)Oc1ccc(cc1)C(=O)Nc2nc3c(s2)CCCC3

InChi [?]:

InChI=1/C16H16N2O3S/c1-10(19)21-12-8-6-11(7-9-12)15(20)18-16-17-13-4-2-3-5-14(13)22-16/h6-9H,2-5H2,1H3,(H,17,18,20)

InChi Info:

AuxInfo=1/1/N:1,21,20,22,19,7,9,6,10,2,8,5,16,17,11,14,15,13,3,12,4,18/E:(6,7)(8,9)/rA:22nCCOOCCCCCCCONCNCCSCCCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;d14;s15;d16;s14s17;s17;s19;s20;s16s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆N₂O₃S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.34779
Area:	517.014
Solvation:	-3.57757
Coulombic:	-43.4599

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	316.376
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.92
LogP (Chemaxon):	2.62

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