(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile

C18H15N3O2S — CID 129369415

IUPAC(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile
SMILESCOc1ccc(-c2csc([C@@H](C#N)C(=O)c3cccn3C)n2)cc1
InChIInChI=1S/C18H15N3O2S/c1-21-9-3-4-16(21)17(22)14(10-19)18-20-15(11-24-18)12-5-7-13(23-2)8-6-12/h3-9,11,14H,1-2H3/t14-/m0/s1
InChIKeyYQXVERYPIJATNE-AWEZNQCLSA-N
MW337.40 g/mol
LogP3.65
Rot. Bonds5

About (2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile

(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile (PubChem CID 129369415) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is (2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile
PubChem CID129369415
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile
SMILESCOc1ccc(-c2csc([C@@H](C#N)C(=O)c3cccn3C)n2)cc1
InChIInChI=1S/C18H15N3O2S/c1-21-9-3-4-16(21)17(22)14(10-19)18-20-15(11-24-18)12-5-7-13(23-2)8-6-12/h3-9,11,14H,1-2H3/t14-/m0/s1
InChIKeyYQXVERYPIJATNE-AWEZNQCLSA-N
XLogP3.65
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(1R,2S)-2-methylcyclopropyl]-3-oxopropanenitrile
CID 94811845
(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile
CID 94815121
3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 47179992
3-(7,8-dihydronaphthalen-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 166189429
(2R)-4-[(1S)-cyclopent-2-en-1-yl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 94814714
3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 23905834
(3S)-3-cyano-N-(4-methoxy-2-nitrophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropanamide
CID 92836550
3-cyano-N-(4-methoxy-2-nitrophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropanamide
CID 4673556
(2S)-3-imidazo[1,2-a]pyridin-2-yl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)propanenitrile
CID 95760617
4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 23965686
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile
CID 23800147
4-(3,5-dimethylphenoxy)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 23991288

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile?
The IUPAC name of (2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile (CID 129369415) is (2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for (2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile is COc1ccc(-c2csc([C@@H](C#N)C(=O)c3cccn3C)n2)cc1.
What is the InChIKey of (2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile?
The InChIKey is YQXVERYPIJATNE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-21-9-3-4-16(21)17(22)14(10-19)18-20-15(11-24-18)12-5-7-13(23-2)8-6-12/h3-9,11,14H,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile?
(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile has a molecular weight of 337.40 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 129369415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).