ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6698076

Chemical ID:

6698076

Name [?]:

2-(2-isopropoxyphenyl)-4,5-dihydro-2H-thiazole-4-carboxylate

SMILES [?]:

CC(C)Oc1ccccc1C2[NH2+]C(CS2)C(=O)[O-]

InChi [?]:

InChI=1/C13H17NO3S/c1-8(2)17-11-6-4-3-5-9(11)12-14-10(7-18-12)13(15)16/h3-6,8,10,12,14H,7H2,1-2H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,3,8,7,9,6,14,2,10,13,5,11,16,12,17,18,4,15/E:(1,2)(15,16)/rA:18cCCCOCCCCCCCN+CCSCOO-/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s12;s13;s11s14;s13;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₇NO₃S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	2

ZAP Information [?]

Total:	-20.4259
Area:	440.767
Solvation:	-31.445
Coulombic:	-19.9269

Bond Count [?]

All:	19
Single:	15
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	267.345
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.84
LogP (Chemaxon):	0.86

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