2-(aminomethyl)-4-(2-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile

C12H10ClN3OS — CID 98022846

IUPAC2-(aminomethyl)-4-(2-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile
SMILESCOc1ccc(-c2nc(CN)sc2C#N)c(Cl)c1
InChIInChI=1S/C12H10ClN3OS/c1-17-7-2-3-8(9(13)4-7)12-10(5-14)18-11(6-15)16-12/h2-4H,6,15H2,1H3
InChIKeyGHUYRCHSCOIFQJ-UHFFFAOYSA-N
MW279.75 g/mol
LogP2.80
Rot. Bonds3

About 2-(aminomethyl)-4-(2-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile

2-(aminomethyl)-4-(2-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 98022846) has the molecular formula C12H10ClN3OS and a molecular weight of 279.75 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(2-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-(aminomethyl)-4-(2-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile
PubChem CID98022846
Molecular FormulaC12H10ClN3OS
Molecular Weight279.75 g/mol
Exact Mass279.02
IUPAC Name2-(aminomethyl)-4-(2-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile
SMILESCOc1ccc(-c2nc(CN)sc2C#N)c(Cl)c1
InChIInChI=1S/C12H10ClN3OS/c1-17-7-2-3-8(9(13)4-7)12-10(5-14)18-11(6-15)16-12/h2-4H,6,15H2,1H3
InChIKeyGHUYRCHSCOIFQJ-UHFFFAOYSA-N
XLogP2.80
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aminomethyl)-4-(5-chloro-2-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 82487442
2-(aminomethyl)-4-(3-ethyl-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile
CID 96669115
2-(aminomethyl)-5-(4-methoxyphenyl)-1,3-thiazole-4-carbonitrile
CID 82479008
[2-(2,4-dichlorophenyl)-4,6-dimethoxyquinolin-3-yl]methanamine
CID 141399848
4-(2-chloro-4-methoxyphenyl)-1,3-thiazole
CID 4998959
[5-(2-chloro-4-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82481633
2-(2,4-dichlorophenyl)-6-methoxy-4-(methoxymethyl)quinoline-3-carbonitrile
CID 165085209
(2-chloro-4-methoxyphenyl)methanamine
CID 22467642
1,3,5-trichloro-2-(2-chloro-4-methoxyphenyl)benzene
CID 134628384
[5-(2,4-dichlorophenyl)-2,6-bis(4-methoxyphenyl)-3-pyridinyl]methanamine
CID 69347292
2-(2-chloro-4-methoxyphenyl)-5-(trifluoromethyl)quinoline-3-carbonitrile
CID 141220018
[2-(2-chloro-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]hydrazine
CID 116887813

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-(2-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-(aminomethyl)-4-(2-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile (CID 98022846) is 2-(aminomethyl)-4-(2-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-(aminomethyl)-4-(2-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-(aminomethyl)-4-(2-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile is COc1ccc(-c2nc(CN)sc2C#N)c(Cl)c1.
What is the InChIKey of 2-(aminomethyl)-4-(2-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is GHUYRCHSCOIFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3OS/c1-17-7-2-3-8(9(13)4-7)12-10(5-14)18-11(6-15)16-12/h2-4H,6,15H2,1H3.
What are the key properties of 2-(aminomethyl)-4-(2-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile?
2-(aminomethyl)-4-(2-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 279.75 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-(2-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 98022846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).