2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methyl-1,3-thiazole-5-carbonitrile

C16H13ClN4OS — CID 122637734

IUPAC2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methyl-1,3-thiazole-5-carbonitrile
SMILESCc1nc(NC(C)c2cc3cc(Cl)ccc3[nH]c2=O)sc1C#N
InChIInChI=1S/C16H13ClN4OS/c1-8(19-16-20-9(2)14(7-18)23-16)12-6-10-5-11(17)3-4-13(10)21-15(12)22/h3-6,8H,1-2H3,(H,19,20)(H,21,22)
InChIKeyYIXVLQPEQGDMSR-UHFFFAOYSA-N
MW344.83 g/mol
LogP3.99
Rot. Bonds3

About 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methyl-1,3-thiazole-5-carbonitrile

2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methyl-1,3-thiazole-5-carbonitrile (PubChem CID 122637734) has the molecular formula C16H13ClN4OS and a molecular weight of 344.83 g/mol. Its IUPAC name is 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methyl-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methyl-1,3-thiazole-5-carbonitrile
PubChem CID122637734
Molecular FormulaC16H13ClN4OS
Molecular Weight344.83 g/mol
Exact Mass344.05
IUPAC Name2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methyl-1,3-thiazole-5-carbonitrile
SMILESCc1nc(NC(C)c2cc3cc(Cl)ccc3[nH]c2=O)sc1C#N
InChIInChI=1S/C16H13ClN4OS/c1-8(19-16-20-9(2)14(7-18)23-16)12-6-10-5-11(17)3-4-13(10)21-15(12)22/h3-6,8H,1-2H3,(H,19,20)(H,21,22)
InChIKeyYIXVLQPEQGDMSR-UHFFFAOYSA-N
XLogP3.99
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.83
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methyl-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methyl-1,3-thiazole-5-carbonitrile (CID 122637734) is 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methyl-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methyl-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methyl-1,3-thiazole-5-carbonitrile is Cc1nc(NC(C)c2cc3cc(Cl)ccc3[nH]c2=O)sc1C#N.
What is the InChIKey of 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methyl-1,3-thiazole-5-carbonitrile?
The InChIKey is YIXVLQPEQGDMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4OS/c1-8(19-16-20-9(2)14(7-18)23-16)12-6-10-5-11(17)3-4-13(10)21-15(12)22/h3-6,8H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methyl-1,3-thiazole-5-carbonitrile?
2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methyl-1,3-thiazole-5-carbonitrile has a molecular weight of 344.83 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methyl-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 122637734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).