4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile

C11H7ClN2OS — CID 116866925

IUPAC4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile
SMILESCOc1ccc(-c2ncsc2C#N)cc1Cl
InChIInChI=1S/C11H7ClN2OS/c1-15-9-3-2-7(4-8(9)12)11-10(5-13)16-6-14-11/h2-4,6H,1H3
InChIKeyVUVSOWLNEDCEJY-UHFFFAOYSA-N
MW250.71 g/mol
LogP3.34
Rot. Bonds2

About 4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile

4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 116866925) has the molecular formula C11H7ClN2OS and a molecular weight of 250.71 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile
PubChem CID116866925
Molecular FormulaC11H7ClN2OS
Molecular Weight250.71 g/mol
Exact Mass250.00
IUPAC Name4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile
SMILESCOc1ccc(-c2ncsc2C#N)cc1Cl
InChIInChI=1S/C11H7ClN2OS/c1-15-9-3-2-7(4-8(9)12)11-10(5-13)16-6-14-11/h2-4,6H,1H3
InChIKeyVUVSOWLNEDCEJY-UHFFFAOYSA-N
XLogP3.34
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.71
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 106510457
methyl 5-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 106510544
2,5-bis(3-chloro-4-methoxyphenyl)-1,3,4-oxadiazole
CID 95909464
4-(4-methoxy-3-methylphenyl)-1,3-thiazol-5-amine
CID 62132077
2-chloro-1-methoxy-4-(4-methoxyphenyl)benzene
CID 58270167
4-(2-oxo-1,3-dihydroindol-5-yl)-1,3-thiazole-5-carbonitrile
CID 116866952
5-(chloromethyl)-4-(3,4-dichlorophenyl)-1,3-thiazole
CID 28710076
5-chloro-3-methoxy-6-(4-methylphenyl)pyridine-2-carbonitrile
CID 144996820
[4-(3-chloro-4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]methanol
CID 116867349
4-(3,4-dimethoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82133695
4-(3-chloro-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 94703596
1-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 3299476

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile (CID 116866925) is 4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile is COc1ccc(-c2ncsc2C#N)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is VUVSOWLNEDCEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2OS/c1-15-9-3-2-7(4-8(9)12)11-10(5-13)16-6-14-11/h2-4,6H,1H3.
What are the key properties of 4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile?
4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 250.71 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 116866925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).