[(3R)-3-(5-chloro-2-cyanophenoxy)-3-(1,3-thiazol-2-yl)propyl]-methylcarbamic acid

C15H14ClN3O3S — CID 90753575

IUPAC[(3R)-3-(5-chloro-2-cyanophenoxy)-3-(1,3-thiazol-2-yl)propyl]-methylcarbamic acid
SMILESCN(CC[C@@H](Oc1cc(Cl)ccc1C#N)c1nccs1)C(=O)O
InChIInChI=1S/C15H14ClN3O3S/c1-19(15(20)21)6-4-12(14-18-5-7-23-14)22-13-8-11(16)3-2-10(13)9-17/h2-3,5,7-8,12H,4,6H2,1H3,(H,20,21)/t12-/m1/s1
InChIKeyFIHCNRHZQCZJDI-GFCCVEGCSA-N
MW351.82 g/mol
LogP3.79
Rot. Bonds6

About [(3R)-3-(5-chloro-2-cyanophenoxy)-3-(1,3-thiazol-2-yl)propyl]-methylcarbamic acid

[(3R)-3-(5-chloro-2-cyanophenoxy)-3-(1,3-thiazol-2-yl)propyl]-methylcarbamic acid (PubChem CID 90753575) has the molecular formula C15H14ClN3O3S and a molecular weight of 351.82 g/mol. Its IUPAC name is [(3R)-3-(5-chloro-2-cyanophenoxy)-3-(1,3-thiazol-2-yl)propyl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3R)-3-(5-chloro-2-cyanophenoxy)-3-(1,3-thiazol-2-yl)propyl]-methylcarbamic acid
PubChem CID90753575
Molecular FormulaC15H14ClN3O3S
Molecular Weight351.82 g/mol
Exact Mass351.04
IUPAC Name[(3R)-3-(5-chloro-2-cyanophenoxy)-3-(1,3-thiazol-2-yl)propyl]-methylcarbamic acid
SMILESCN(CC[C@@H](Oc1cc(Cl)ccc1C#N)c1nccs1)C(=O)O
InChIInChI=1S/C15H14ClN3O3S/c1-19(15(20)21)6-4-12(14-18-5-7-23-14)22-13-8-11(16)3-2-10(13)9-17/h2-3,5,7-8,12H,4,6H2,1H3,(H,20,21)/t12-/m1/s1
InChIKeyFIHCNRHZQCZJDI-GFCCVEGCSA-N
XLogP3.79
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.82
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-(5-bromo-2-cyanophenoxy)-3-phenylpropyl]-methylcarbamic acid
CID 70153210
2-(5-chloro-2-cyanophenoxy)hexanoic acid
CID 113373499
tert-butyl N-[3-(5-chloro-2-cyanophenoxy)heptyl]-N-methylcarbamate
CID 91527951
ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate
CID 83037721
2-(5-chloro-2-cyanophenoxy)-N-methylpropanamide
CID 114322693
2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-4-chlorobenzonitrile
CID 114323779
4-chloro-2-(4-iodo-1-pyridin-2-ylbutoxy)benzonitrile
CID 22715185
4-chloro-2-[1-(furan-3-yl)-4-(methylamino)butoxy]benzonitrile;oxalic acid
CID 22715166
2-(5-chloro-2-cyanophenoxy)-N-(3-methoxypropyl)propanamide
CID 114322670
2-[(3-bromothiophen-2-yl)methoxy]-4-chlorobenzonitrile
CID 114322746
4-chloro-2-[4-(ethylamino)-1-pyridin-2-ylbutoxy]benzonitrile
CID 10131541
4-chloro-2-ethoxybenzonitrile
CID 22721189

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(5-chloro-2-cyanophenoxy)-3-(1,3-thiazol-2-yl)propyl]-methylcarbamic acid?
The IUPAC name of [(3R)-3-(5-chloro-2-cyanophenoxy)-3-(1,3-thiazol-2-yl)propyl]-methylcarbamic acid (CID 90753575) is [(3R)-3-(5-chloro-2-cyanophenoxy)-3-(1,3-thiazol-2-yl)propyl]-methylcarbamic acid.
What is the SMILES notation for [(3R)-3-(5-chloro-2-cyanophenoxy)-3-(1,3-thiazol-2-yl)propyl]-methylcarbamic acid?
The canonical SMILES for [(3R)-3-(5-chloro-2-cyanophenoxy)-3-(1,3-thiazol-2-yl)propyl]-methylcarbamic acid is CN(CC[C@@H](Oc1cc(Cl)ccc1C#N)c1nccs1)C(=O)O.
What is the InChIKey of [(3R)-3-(5-chloro-2-cyanophenoxy)-3-(1,3-thiazol-2-yl)propyl]-methylcarbamic acid?
The InChIKey is FIHCNRHZQCZJDI-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H14ClN3O3S/c1-19(15(20)21)6-4-12(14-18-5-7-23-14)22-13-8-11(16)3-2-10(13)9-17/h2-3,5,7-8,12H,4,6H2,1H3,(H,20,21)/t12-/m1/s1.
What are the key properties of [(3R)-3-(5-chloro-2-cyanophenoxy)-3-(1,3-thiazol-2-yl)propyl]-methylcarbamic acid?
[(3R)-3-(5-chloro-2-cyanophenoxy)-3-(1,3-thiazol-2-yl)propyl]-methylcarbamic acid has a molecular weight of 351.82 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(5-chloro-2-cyanophenoxy)-3-(1,3-thiazol-2-yl)propyl]-methylcarbamic acid is sourced from PubChem (CID 90753575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).