3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanenitrile

C7H6N2OS — CID 82414227

IUPAC3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanenitrile
SMILESCc1nc(C(=O)CC#N)cs1
InChIInChI=1S/C7H6N2OS/c1-5-9-6(4-11-5)7(10)2-3-8/h4H,2H2,1H3
InChIKeyTXIHSWUVJDVSPF-UHFFFAOYSA-N
MW166.20 g/mol
LogP1.55
Rot. Bonds2

About 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanenitrile

3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanenitrile (PubChem CID 82414227) has the molecular formula C7H6N2OS and a molecular weight of 166.20 g/mol. Its IUPAC name is 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanenitrile
PubChem CID82414227
Molecular FormulaC7H6N2OS
Molecular Weight166.20 g/mol
Exact Mass166.02
IUPAC Name3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanenitrile
SMILESCc1nc(C(=O)CC#N)cs1
InChIInChI=1S/C7H6N2OS/c1-5-9-6(4-11-5)7(10)2-3-8/h4H,2H2,1H3
InChIKeyTXIHSWUVJDVSPF-UHFFFAOYSA-N
XLogP1.55
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyanomethyl)-2-methyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 65199875
methyl 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanoate
CID 82658265
N,2-dimethyl-1,3-thiazole-4-carboxamide;methanol
CID 90101890
methyl 2-methyl-1,3-thiazole-4-carboxylate
CID 14812829
2-(4-bromothiophen-2-yl)-1-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 105092482
2-(4-bromophenyl)-1-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 105078985
(4-ethylphenyl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 82128688
2-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)propan-1-one
CID 130906323
(2-methyl-1,3-thiazol-4-yl)-pyrimidin-5-ylmethanone
CID 105085451
N-(3-hydroxy-2-methylpropyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 65198786
N-(2-bromoethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 65198942
2,2-difluoro-1-(2-methyl-1,3-thiazol-4-yl)propan-1-one
CID 131182360

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanenitrile (CID 82414227) is 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanenitrile is Cc1nc(C(=O)CC#N)cs1.
What is the InChIKey of 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanenitrile?
The InChIKey is TXIHSWUVJDVSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2OS/c1-5-9-6(4-11-5)7(10)2-3-8/h4H,2H2,1H3.
What are the key properties of 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanenitrile?
3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanenitrile has a molecular weight of 166.20 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanenitrile is sourced from PubChem (CID 82414227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).